(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16ClNO3 — CID 81323454

IUPAC(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Cl)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16ClNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWDPWWKISVZFIQC-NSHDSACASA-N
MW269.73 g/mol
LogP2.49
Rot. Bonds4

About (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81323454) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID81323454
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(Cl)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C13H16ClNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyWDPWWKISVZFIQC-NSHDSACASA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid (CID 81323454) is (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(Cl)cc(C(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is WDPWWKISVZFIQC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-7(2)11(13(17)18)15-12(16)9-4-8(3)5-10(14)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-5-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81323454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).