t-Butyloxycarbonylaspartic acid alpha-benzyl ester

HCID 82036

Basic information

CAS
147291-69-8
Standard SMILES
CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)O
InChIKey
SOHLZANWVLCPHK-UHFFFAOYSA-N
Molecular formula
C16H21NO6
Average molar mass
323.34 g/mol
Monoisotopic mass
323.13688739

Names & identifiers

Preferred name
t-Butyloxycarbonylaspartic acid alpha-benzyl ester
IUPAC
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
English name
Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester
Molecular formula
C16H21NO6
Molecular weight
323.34

Names & synonyms

t-Butyloxycarbonylaspartic acid alpha-benzyl esterRefChem:187064147291-69-84-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid4-(Benzyloxy)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acidBoc-D-aspartic acid 4-benzyl esterD-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl)ester4-(BENZYLOXY)-2-{[(TERT-BUTOXY)CARBONYL]AMINO-4-OXOBUTANOIC ACIDN-tert-Butoxycarbonyl-L-aspartic acid 4-benzyl ester2-tert-Butoxycarbonylamino-succinic acid 4-benzyl ester4-(benzyloxy)-2-(tert-butoxycarbonylamino)-4-oxobutanoic acidBOC-DL-Aspartic acid 4-benzylester
Show more names
N-Boc-DL-aspartic acid 4-benzyl ester(Tert-Butoxy)Carbonyl DL-Asp(OBzl)-OHAspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 4-(phenylmethyl) ester
MLS0007785844-(Benzyloxy)-2-([(tert-butoxy)carbonyl]amino)-4-oxobutanoic acidNSC-118538Boc-DL-Asp(OBn)-OHB8JQ67EU7KSCHEMBL344670CHEMBL1906597SOHLZANWVLCPHK-UHFFFAOYSA-N

Database identifiers

CAS
147291-69-8、7536-58-5
PubChem CID
82036
ChEMBL
CHEMBL1906597
UNII
B8JQ67EU7K

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
102 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
9
Heavy atoms
23

Experimental & physicochemical properties

Solubility>48.5 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Boiling point
508.1 · 508.1±50.0 °C(Predicted)
Density
1.219 · 1.219±0.06 g/cm3(Predicted)
pka
3.65 · 3.65±0.23(Predicted)
FDA UNII
8 JQ67EU7K · B8JQ67EU7K

Chemistry & industry

Upstream & downstream products

Suppliers9 total

苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海吉尔多肽有限公司+86-21-61263310 13764994101 · [email protected]
上海研纷生化科技有限公司17721070236 13611955358 · [email protected]
吉尔多肽生物制药(大连市)有限公司021-61263455 13167021076 · [email protected]

Related reactions

8 records

Compound notes

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