(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid

C12H14FNO4 — CID 114006664

IUPAC(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCc1ccc(F)c(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c1-7-2-3-9(13)8(6-7)11(16)14-5-4-10(15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRTSUAHJIDTUTBO-JTQLQIEISA-N
MW255.24 g/mol
LogP0.70
Rot. Bonds5

About (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid

(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 114006664) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID114006664
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCc1ccc(F)c(C(=O)NCC[C@H](O)C(=O)O)c1
InChIInChI=1S/C12H14FNO4/c1-7-2-3-9(13)8(6-7)11(16)14-5-4-10(15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyRTSUAHJIDTUTBO-JTQLQIEISA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832609
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
2-fluoro-5-methyl-N-(3-phenylbutyl)benzamide
CID 62947552
2-fluoro-N-(2-hydroxyethyl)-5-methylbenzamide
CID 62511184
2-fluoro-5-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62659559
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075
N-[2-(diethylamino)ethyl]-2-fluoro-5-methylbenzamide
CID 62509349
(2S)-4-[[2-(2,5-dimethylphenyl)acetyl]amino]-2-hydroxybutanoic acid
CID 114006651
N-[2-(3,5-difluorophenyl)ethyl]-2-fluoro-5-methylbenzamide
CID 62615072
5-chloro-2-fluoro-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 111471543
4-[(2-amino-5-fluorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107836100
N-[2-(cyclopropanecarbonylamino)ethyl]-2-fluoro-5-methylbenzamide
CID 113230363

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid (CID 114006664) is (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid is Cc1ccc(F)c(C(=O)NCC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is RTSUAHJIDTUTBO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7-2-3-9(13)8(6-7)11(16)14-5-4-10(15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 255.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 114006664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).