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

C10H9ClN2O6 — CID 61153365

IUPAC(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeySGUBYFNTSQHEFD-QMMMGPOBSA-N
MW288.64 g/mol
LogP0.42
Rot. Bonds5

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

(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid (PubChem CID 61153365) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
PubChem CID61153365
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Name(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeySGUBYFNTSQHEFD-QMMMGPOBSA-N
XLogP0.42
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 50.42
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'}

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Related Compounds

2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 114036572
(2S)-2-[(2,4-dinitrobenzoyl)amino]butanoic acid
CID 71384663

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid (CID 61153365) is (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid is O=C(N[C@@H](CO)C(=O)O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
The InChIKey is SGUBYFNTSQHEFD-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c11-7-3-5(13(18)19)1-2-6(7)9(15)12-8(4-14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid?
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid has a molecular weight of 288.64 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61153365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).