[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

C15H18ClN3O6S — CID 7982800

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C15H18ClN3O6S/c1-8(13(17)20)25-15(22)12(5-6-26-2)18-14(21)10-4-3-9(19(23)24)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,20)(H,18,21)/t8-,12-/m1/s1
InChIKeyDQVBSIHVRAMDKY-PRHODGIISA-N
MW403.84 g/mol
LogP1.52
Rot. Bonds9

About [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate

[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982800) has the molecular formula C15H18ClN3O6S and a molecular weight of 403.84 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982800
Molecular FormulaC15H18ClN3O6S
Molecular Weight403.84 g/mol
Exact Mass403.06
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O[C@H](C)C(N)=O
InChIInChI=1S/C15H18ClN3O6S/c1-8(13(17)20)25-15(22)12(5-6-26-2)18-14(21)10-4-3-9(19(23)24)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,20)(H,18,21)/t8-,12-/m1/s1
InChIKeyDQVBSIHVRAMDKY-PRHODGIISA-N
XLogP1.52
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43039996
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347321
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98347320
2-chloroprop-2-enyl 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 43020961
phenacyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2092044
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 6216075
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939772
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
1,3-benzothiazol-2-ylmethyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2480198

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982800) is [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)O[C@H](C)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DQVBSIHVRAMDKY-PRHODGIISA-N. The full InChI is InChI=1S/C15H18ClN3O6S/c1-8(13(17)20)25-15(22)12(5-6-26-2)18-14(21)10-4-3-9(19(23)24)7-11(10)16/h3-4,7-8,12H,5-6H2,1-2H3,(H2,17,20)(H,18,21)/t8-,12-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate?
[(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 403.84 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] (2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).