Basic information
- CAS
57228-55-4- Standard SMILES
CCCN(CCC)C(=O)[C@H](Cc1ccc(OCCN(C)C)cc1)NC(=O)OCc1ccc([N+](=O)[O-])cc1- InChIKey
UVALSMROOIDTHM-VWLOTQADSA-N- Molecular formula
- C27H38N4O6
- Average molar mass
- 514.6 g/mol
- Monoisotopic mass
- 514.27913494
Names & identifiers
- Preferred name
- Carbamic acid, (1-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-2-(dipropylamino)-2-oxoethyl)-,(p-nitrobenzyl) ester, (S)-
- IUPAC
- (4-nitrophenyl)methyl N-[(2S)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-(dipropylamino)-1-oxopropan-2-yl]carbamate
- English name
- [(S)-1-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-2-(dipropylamino)-2-oxoethyl]carbamic acid p-nitrobenzyl ester
- Molecular formula
- C27H38N4O6
- Molecular weight
- 514.61
Names & synonyms
CR 61357228-55-4O-(2-Dimethylaminoethyl)-N-(p-nitrocarbobenzoxy)-L-tyrosyl-di-n-propylamideCarbamic acid, (1-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-2-(dipropylamino)-2-oxoethyl)-,(p-nitrobenzyl) ester, (S)-RefChem:331750DTXSID30972726O-[2-(Dimethylamino)ethyl]-Nalpha-{hydroxy[(4-nitrophenyl)methoxy]methylidene}-N,N-dipropyl-L-tyrosinamideO-[2-(Dimethylamino)ethyl]-Nalpha-{hydroxy[(4-nitrophenyl)methoxy]methylidene}-N,N-dipropyltyrosinamide[(S)-1-[[4-[2-(Dimethylamino)ethoxy]phenyl]methyl]-2-(dipropylamino)-2-oxoethyl]carbamic acid p-nitrobenzyl esterCarbamic acid, [1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(dipropylamino)-2-oxoethyl]-, (4-nitrophenyl)methyl ester, (S)- (9CI)
Database identifiers
- CAS
57228-55-4- PubChem CID
- 42234
- DTXSID
DTXSID30972726- Nikkaji
- J62.071H
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 15
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 679
Physicochemical properties
- Boiling point
- 678.9 · 678.9±55.0 °C(Predicted)
- Density
- 1.166 · 1.166±0.06 g/cm3(Predicted)
- pka
- 10.94 · 10.94±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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