(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid

C12H14ClNO3 — CID 807337

IUPAC(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMKKHOWQSYIOOLE-JTQLQIEISA-N
MW255.70 g/mol
LogP2.18
Rot. Bonds4

About (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 807337) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID807337
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMKKHOWQSYIOOLE-JTQLQIEISA-N
XLogP2.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid (CID 807337) is (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is MKKHOWQSYIOOLE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 807337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).