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

C15H22N2O4 — CID 107145948

IUPAC(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-5-6-13(14(18)19)16-15(20)17(2)11-7-9-12(21-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyDOHYAUUBYNLCCZ-ZDUSSCGKSA-N
MW294.35 g/mol
LogP2.48
Rot. Bonds7

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

(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid (PubChem CID 107145948) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
PubChem CID107145948
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-5-6-13(14(18)19)16-15(20)17(2)11-7-9-12(21-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,16,20)(H,18,19)/t13-/m0/s1
InChIKeyDOHYAUUBYNLCCZ-ZDUSSCGKSA-N
XLogP2.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
(2S)-3-hydroxy-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62001547
(2R)-4-amino-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107827374
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145950
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]propanoic acid
CID 62002877
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
(2S)-2-[2-(4-methoxyphenyl)propanoylamino]hexanoic acid
CID 120614449
(2R)-2-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 107566389
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
2-[(2,5-dimethoxybenzoyl)amino]hexanoic acid
CID 43387107
3-methoxy-2-[[methyl-(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 81083727

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid (CID 107145948) is (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is DOHYAUUBYNLCCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-5-6-13(14(18)19)16-15(20)17(2)11-7-9-12(21-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,16,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid?
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107145948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).