(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13ClN2O5S — CID 7062973

IUPAC(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyVZGWGQNOCDOXJA-VIFPVBQESA-N
MW332.77 g/mol
LogP2.18
Rot. Bonds7

About (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 7062973) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID7062973
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyVZGWGQNOCDOXJA-VIFPVBQESA-N
XLogP2.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.18
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

(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 24639183
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-N-[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 26198801
4-chloro-N-[1-[2-(4-ethoxyphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24645400
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 97064805
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 7062973) is (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is VZGWGQNOCDOXJA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-21-5-4-9(12(17)18)14-11(16)7-2-3-8(13)10(6-7)15(19)20/h2-3,6,9H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.77 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7062973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).