Basic information
- CAS
59-53-0- Standard SMILES
CC(=O)NC(C(=O)O)C(C)(C)S- InChIKey
MNNBCKASUFBXCO-UHFFFAOYSA-N- Molecular formula
- C7H13NO3S
- Average molar mass
- 191.25 g/mol
- Monoisotopic mass
- 191.06161445
Names & identifiers
- Preferred name
- N-acetyl-3-mercapto-DL-valine
- IUPAC
- 2-acetamido-3-methyl-3-sulfanylbutanoic acid
- English name
- N-Acetyl-DL-penicillamine
- Molecular formula
- C7H13NO3S
- Molecular weight
- 191.25
Names & synonyms
N-Acetyl-3-mercapto-DL-valineRefChem:828855N-Acetyl-dl-penicillamine59-53-02-acetamido-3-methyl-3-sulfanylbutanoic acid2-acetamido-3-methyl-3-sulfanyl-butanoic acidUSAF HJ-2N-Acetyl-D,L-penicillamine2-Acetamido-3-mercapto-3-methylbutanoic acidMFCD00004855DL-Valine, N-acetyl-3-mercapto-8WNQ1H4H9T
Show more names
usafhj-2N-Acetyl-DL-penicilamineN-ACETYL-3-MERCAPTOVALINEACETYL-DL-PENICILLAMINE, N-Valine, N-acetyl-3-mercapto-N-Acetyl-DL-penicillamine,98%N-acetyl-3-mercapto-,DL-ValineN-ACETYL-DL-PENICILLAMINE 98%
NSC-28039NSC-92752Valine, N-acetyl-3-mercapto-, DL-90580-84-02-(acetylamino)-3-mercapto-3-methylbutanoic acidDL-N-acetylpenicillamineN-ACETYL PENICILLAMINEN-Acetyl-3-sulfanylvaline #
Database identifiers
- CAS
59-53-0、90580-84-0- PubChem CID
- 27372
- DTXSID
DTXSID90870390- ChEMBL
CHEMBL1225- UNII
- 8WNQ1H4H9T
- EC Number
- 200-434-2
- Nikkaji
- J969.482J
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Melting point
- 186 · 186-189 °C (dec.)(lit.)
- Boiling point
- 392.706 · 392.706±37.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.2684 · 1.2684 (rough estimate)
- refractive index
- 1.637 · 1.6370 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:7): 0.12 mg/ml,Ethanol: 5 mg/ml
- form
- A crystalline solid
- pka
- 1 · pK1: 9.90 (30°C)
- color
- White to off-white
- FDA UNII
- 8 WNQ1H4H9T · 8WNQ1H4H9T
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 9380000 · YV9380000
- F
- 10 · 10-23
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 10-23
- wgk
- 3
- rtecs
- YV9380000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
Chemistry & industry
Applications
Uses2-(acetylamino)-3-mercapto-3-methylbutanoic acid is an amino acid derivative.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers17 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Related reactions
1 records
Compound notes
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