(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid

C13H17ClN2O4 — CID 142416073

IUPAC(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)c1cc(Cl)c(N)cc1OC)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGHKSGLLFAYQAOI-ZDUSSCGKSA-N
MW300.74 g/mol
LogP1.91
Rot. Bonds5

About (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid

(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid (PubChem CID 142416073) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
PubChem CID142416073
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
SMILESCC[C@](C)(NC(=O)c1cc(Cl)c(N)cc1OC)C(=O)O
InChIInChI=1S/C13H17ClN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyGHKSGLLFAYQAOI-ZDUSSCGKSA-N
XLogP1.91
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416082
(2R)-2-[(4-amino-5-iodo-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416081
4-amino-5-chloro-2-methoxy-N-propan-2-ylbenzamide
CID 70318142
4-amino-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzamide
CID 119744569
4-amino-5-chloro-2-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 119790756
(2R)-2-[(4-amino-2-ethoxy-5-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 142416090
(2S)-2-[(4-amino-5-bromo-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416074
4-amino-5-chloro-N-(5,5-dimethylhexan-2-yl)-2-methoxybenzamide;hydrochloride
CID 119796577
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate
CID 119789400
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
CID 119789399
4-amino-5-chloro-N-[3-(dimethylamino)-3-ethylpentyl]-2-methoxybenzamide
CID 10617240
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid (CID 142416073) is (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid is CC[C@](C)(NC(=O)c1cc(Cl)c(N)cc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is GHKSGLLFAYQAOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-4-13(2,12(18)19)16-11(17)7-5-8(14)9(15)6-10(7)20-3/h5-6H,4,15H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid?
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 300.74 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 142416073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).