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

C17H23N3O6S — CID 119228782

IUPAC2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H23N3O6S/c1-11(17(23)24)10-19(2)16(22)14(7-8-27-3)18-15(21)12-5-4-6-13(9-12)20(25)26/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,21)(H,23,24)
InChIKeyAZMILTPCJJWMNU-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.63
Rot. Bonds10

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

2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid (PubChem CID 119228782) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
PubChem CID119228782
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C17H23N3O6S/c1-11(17(23)24)10-19(2)16(22)14(7-8-27-3)18-15(21)12-5-4-6-13(9-12)20(25)26/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,21)(H,23,24)
InChIKeyAZMILTPCJJWMNU-UHFFFAOYSA-N
XLogP1.63
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.63
H-Bond Donors ≤ 52
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

N-[4-methylsulfanyl-1-[methyl(3,3,3-trifluoropropyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 56549091
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 8939511
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
N-[1-[1-(3-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55334741
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9391406
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
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 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid (CID 119228782) is 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid?
The InChIKey is AZMILTPCJJWMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11(17(23)24)10-19(2)16(22)14(7-8-27-3)18-15(21)12-5-4-6-13(9-12)20(25)26/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,21)(H,23,24).
What are the key properties of 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid?
2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid has a molecular weight of 397.45 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 119228782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).