(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid

C11H11ClN2O5 — CID 103804465

IUPAC(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-8(11(16)17)13-10(15)6-4-3-5-7(12)9(6)14(18)19/h3-5,8H,2H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyRLUARZANSKYJAK-MRVPVSSYSA-N
MW286.67 g/mol
LogP1.84
Rot. Bonds5

About (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid

(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid (PubChem CID 103804465) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
PubChem CID103804465
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-8(11(16)17)13-10(15)6-4-3-5-7(12)9(6)14(18)19/h3-5,8H,2H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1
InChIKeyRLUARZANSKYJAK-MRVPVSSYSA-N
XLogP1.84
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
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2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid (CID 103804465) is (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid is CC[C@@H](NC(=O)c1cccc(Cl)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid?
The InChIKey is RLUARZANSKYJAK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-2-8(11(16)17)13-10(15)6-4-3-5-7(12)9(6)14(18)19/h3-5,8H,2H2,1H3,(H,13,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid?
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 103804465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).