3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid

C16H21N3O6S — CID 119221525

IUPAC3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C16H21N3O6S/c1-10(8-14(20)21)17-16(23)13(6-7-26-2)18-15(22)11-4-3-5-12(9-11)19(24)25/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)
InChIKeyKPKFNIIGKKQXDV-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.43
Rot. Bonds10

About 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid

3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid (PubChem CID 119221525) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
PubChem CID119221525
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)CC(=O)O
InChIInChI=1S/C16H21N3O6S/c1-10(8-14(20)21)17-16(23)13(6-7-26-2)18-15(22)11-4-3-5-12(9-11)19(24)25/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,23)(H,18,22)(H,20,21)
InChIKeyKPKFNIIGKKQXDV-UHFFFAOYSA-N
XLogP1.43
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.43
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
CID 119228782
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
N-[(2S)-1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8745440
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid (CID 119221525) is 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid?
The InChIKey is KPKFNIIGKKQXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-10(8-14(20)21)17-16(23)13(6-7-26-2)18-15(22)11-4-3-5-12(9-11)19(24)25/h3-5,9-10,13H,6-8H2,1-2H3,(H,17,23)(H,18,22)(H,20,21).
What are the key properties of 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid?
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid has a molecular weight of 383.43 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid is sourced from PubChem (CID 119221525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).