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

C14H18FNO3 — CID 107144143

IUPAC(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-4-5-12(14(18)19)16-13(17)10-8-9(2)6-7-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyALJXZRMUFOGGEM-LBPRGKRZSA-N
MW267.30 g/mol
LogP2.51
Rot. Bonds6

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

(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid (PubChem CID 107144143) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
PubChem CID107144143
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C14H18FNO3/c1-3-4-5-12(14(18)19)16-13(17)10-8-9(2)6-7-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1
InChIKeyALJXZRMUFOGGEM-LBPRGKRZSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
(2R)-5-amino-2-[(2-fluoro-5-methylbenzoyl)amino]-5-oxopentanoic acid
CID 107830031
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-[(5-chloro-2-fluorobenzoyl)amino]pentanoic acid
CID 43630351
(2R)-2-[(2-hydroxy-5-methylbenzoyl)amino]pentanoic acid
CID 107563235
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]hexanoic acid
CID 107144807
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-fluoro-5-methylbenzamide
CID 62509807
(2S)-2-[(2,3-difluoropyridine-4-carbonyl)amino]hexanoic acid
CID 114037268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid (CID 107144143) is (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc(C)ccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid?
The InChIKey is ALJXZRMUFOGGEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-3-4-5-12(14(18)19)16-13(17)10-8-9(2)6-7-11(10)15/h6-8,12H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid?
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-5-methylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 107144143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).