2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid

C14H18ClNO3 — CID 23206113

IUPAC2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)C)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-8(2)13(14(18)19)16-12(17)7-10-5-4-9(3)6-11(10)15/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFMBJLUCSYZXGLV-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.42
Rot. Bonds5

About 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 23206113) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
PubChem CID23206113
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid
SMILESCc1ccc(CC(=O)NC(C(=O)O)C(C)C)c(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-8(2)13(14(18)19)16-12(17)7-10-5-4-9(3)6-11(10)15/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFMBJLUCSYZXGLV-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid (CID 23206113) is 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid is Cc1ccc(CC(=O)NC(C(=O)O)C(C)C)c(Cl)c1.
What is the InChIKey of 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is FMBJLUCSYZXGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-8(2)13(14(18)19)16-12(17)7-10-5-4-9(3)6-11(10)15/h4-6,8,13H,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-methylphenyl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 23206113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).