[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

C21H24N2O5S — CID 8939511

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5S/c1-14-6-4-8-17(12-14)20(24)22-19(10-11-29-3)21(25)28-15(2)16-7-5-9-18(13-16)23(26)27/h4-9,12-13,15,19H,10-11H2,1-3H3,(H,22,24)/t15-,19-/m0/s1
InChIKeySHGRFPRXAUQIQM-KXBFYZLASA-N
MW416.50 g/mol
LogP4.06
Rot. Bonds9

About [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate

[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 8939511) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID8939511
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O5S/c1-14-6-4-8-17(12-14)20(24)22-19(10-11-29-3)21(25)28-15(2)16-7-5-9-18(13-16)23(26)27/h4-9,12-13,15,19H,10-11H2,1-3H3,(H,22,24)/t15-,19-/m0/s1
InChIKeySHGRFPRXAUQIQM-KXBFYZLASA-N
XLogP4.06
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
[2-(dimethylamino)-2-oxoethyl] (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982833
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate (CID 8939511) is [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is SHGRFPRXAUQIQM-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14-6-4-8-17(12-14)20(24)22-19(10-11-29-3)21(25)28-15(2)16-7-5-9-18(13-16)23(26)27/h4-9,12-13,15,19H,10-11H2,1-3H3,(H,22,24)/t15-,19-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate?
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 416.50 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 8939511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).