(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid

C11H12N2O5S — CID 142708988

IUPAC(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(N[C@@H](CCS)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c14-10(12-8(5-6-19)11(15)16)7-3-1-2-4-9(7)13(17)18/h1-4,8,19H,5-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyVGJXNTLLBGSDCS-QMMMGPOBSA-N
MW284.29 g/mol
LogP1.10
Rot. Bonds6

About (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid

(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid (PubChem CID 142708988) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
PubChem CID142708988
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
SMILESO=C(N[C@@H](CCS)C(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c14-10(12-8(5-6-19)11(15)16)7-3-1-2-4-9(7)13(17)18/h1-4,8,19H,5-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyVGJXNTLLBGSDCS-QMMMGPOBSA-N
XLogP1.10
TPSA109.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-fluorobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708958
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216
N-[(1S)-2-hydroxy-1-phenylethyl]-2-nitrobenzamide
CID 103945109
(2S)-2-[(2-ethoxybenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708981
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
N-(2,6-dioxooct-7-yn-3-yl)-2-nitrobenzamide
CID 145371550
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methoxybutanoic acid
CID 62479845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid (CID 142708988) is (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid is O=C(N[C@@H](CCS)C(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid?
The InChIKey is VGJXNTLLBGSDCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O5S/c14-10(12-8(5-6-19)11(15)16)7-3-1-2-4-9(7)13(17)18/h1-4,8,19H,5-6H2,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 142708988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).