(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

C14H18FNO3 — CID 55163831

IUPAC(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1F
InChIInChI=1S/C14H18FNO3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyUVVPKKWUKJHDSX-LLVKDONJSA-N
MW267.30 g/mol
LogP2.36
Rot. Bonds3

About (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 55163831) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID55163831
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1F
InChIInChI=1S/C14H18FNO3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyUVVPKKWUKJHDSX-LLVKDONJSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
(2R)-2-[(3-fluoro-4-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926690
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
(2R)-3,3-dimethyl-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 93054892
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid (CID 55163831) is (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)ccc1F.
What is the InChIKey of (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is UVVPKKWUKJHDSX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-8-7-9(5-6-10(8)15)12(17)16-11(13(18)19)14(2,3)4/h5-7,11H,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).