(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid

C15H22N2O3 — CID 107145410

IUPAC(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccccc1CC)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-10-7-6-8-11(12)4-2/h6-8,10,13H,3-5,9H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyKJMWSRYDPBYBDM-ZDUSSCGKSA-N
MW278.35 g/mol
LogP3.01
Rot. Bonds7

About (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid

(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid (PubChem CID 107145410) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
PubChem CID107145410
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1ccccc1CC)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-10-7-6-8-11(12)4-2/h6-8,10,13H,3-5,9H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyKJMWSRYDPBYBDM-ZDUSSCGKSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]hexanoic acid
CID 107145726
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
(2R)-2-[[2-(methoxymethyl)phenyl]carbamoylamino]pentanoic acid
CID 107566509
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
2-(pyridin-2-ylcarbamoylamino)hexanoic acid
CID 110491750
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
2-[(2,5-dichlorophenyl)carbamoylamino]hexanoic acid
CID 43555003
2-[(2-chloro-4-methylphenyl)carbamoylamino]hexanoic acid
CID 61196684
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid (CID 107145410) is (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)Nc1ccccc1CC)C(=O)O.
What is the InChIKey of (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid?
The InChIKey is KJMWSRYDPBYBDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-5-9-13(14(18)19)17-15(20)16-12-10-7-6-8-11(12)4-2/h6-8,10,13H,3-5,9H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid?
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 107145410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).