(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid

C10H9ClN2O6 — CID 114006492

IUPAC(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O6/c11-6-1-5(2-7(3-6)13(18)19)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyLGPHMWXRZQKBGO-QMMMGPOBSA-N
MW288.64 g/mol
LogP0.42
Rot. Bonds5

About (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 114006492) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID114006492
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Name(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O6/c11-6-1-5(2-7(3-6)13(18)19)9(15)12-4-8(14)10(16)17/h1-3,8,14H,4H2,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyLGPHMWXRZQKBGO-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

3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid (CID 114006492) is (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid is O=C(NC[C@H](O)C(=O)O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is LGPHMWXRZQKBGO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c11-6-1-5(2-7(3-6)13(18)19)9(15)12-4-8(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)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-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)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114006492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).