(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15ClN2O5 — CID 63659637

IUPAC(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-13(2,3)10(12(18)19)15-11(17)9-7(14)5-4-6-8(9)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyMFEGZHPZKWLPGU-SNVBAGLBSA-N
MW314.73 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 63659637) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID63659637
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Name(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H15ClN2O5/c1-13(2,3)10(12(18)19)15-11(17)9-7(14)5-4-6-8(9)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyMFEGZHPZKWLPGU-SNVBAGLBSA-N
XLogP2.48
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.48
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

2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
2-chloro-6-nitrobenzoic acid
CID 170923318
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-[[2-[(2-chloro-6-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 119188346
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 63659637) is (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1c(Cl)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is MFEGZHPZKWLPGU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-13(2,3)10(12(18)19)15-11(17)9-7(14)5-4-6-8(9)16(20)21/h4-6,10H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 314.73 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 63659637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).