(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid

C14H19FN2O3 — CID 107145944

IUPAC(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-4-5-12(13(18)19)16-14(20)17(2)11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyPEDJLKBVEPSRAS-LBPRGKRZSA-N
MW282.31 g/mol
LogP2.61
Rot. Bonds6

About (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid (PubChem CID 107145944) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
PubChem CID107145944
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-4-5-12(13(18)19)16-14(20)17(2)11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyPEDJLKBVEPSRAS-LBPRGKRZSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145950
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404
(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 107145902
(2R)-2-[[ethyl-(4-fluorophenyl)carbamoyl]amino]-4-hydroxybutanoic acid
CID 107827402
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
(2S)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]hexanoic acid
CID 107143886
(2S)-2-[(5-fluoro-2-hydroxybenzoyl)amino]hexanoic acid
CID 107144035
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid (CID 107145944) is (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is PEDJLKBVEPSRAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-4-5-12(13(18)19)16-14(20)17(2)11-8-6-10(15)7-9-11/h6-9,12H,3-5H2,1-2H3,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid?
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107145944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).