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

C12H14N2O5S — CID 15564658

IUPAC4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-7-6-10(12(16)17)13-11(15)8-2-4-9(5-3-8)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyMFBMBHDJLFLUEP-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.53
Rot. Bonds7

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

4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid (PubChem CID 15564658) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
PubChem CID15564658
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C12H14N2O5S/c1-20-7-6-10(12(16)17)13-11(15)8-2-4-9(5-3-8)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyMFBMBHDJLFLUEP-UHFFFAOYSA-N
XLogP1.53
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
2-[[ethyl-[(4-nitrophenyl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 166680311
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid (CID 15564658) is 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid is CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
The InChIKey is MFBMBHDJLFLUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-20-7-6-10(12(16)17)13-11(15)8-2-4-9(5-3-8)14(18)19/h2-5,10H,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid?
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 15564658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).