(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid

C16H24N2O3 — CID 107145950

IUPAC(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-5-6-7-14(15(19)20)17-16(21)18(4)13-9-11(2)8-12(3)10-13/h8-10,14H,5-7H2,1-4H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyYKGKFARMAUHOMV-AWEZNQCLSA-N
MW292.38 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid

(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid (PubChem CID 107145950) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
PubChem CID107145950
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-5-6-7-14(15(19)20)17-16(21)18(4)13-9-11(2)8-12(3)10-13/h8-10,14H,5-7H2,1-4H3,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKeyYKGKFARMAUHOMV-AWEZNQCLSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62002126
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81085632
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145948
(2S)-2-(dipropylcarbamoylamino)hexanoic acid
CID 107145276
2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 104553020
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
(2S)-2-[[(4-cyanophenyl)-methylcarbamoyl]amino]pentanoic acid
CID 107566902
(2S)-2-[[ethyl-(3-fluorophenyl)carbamoyl]amino]hexanoic acid
CID 107145902
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid (CID 107145950) is (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)c1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid?
The InChIKey is YKGKFARMAUHOMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-5-6-7-14(15(19)20)17-16(21)18(4)13-9-11(2)8-12(3)10-13/h8-10,14H,5-7H2,1-4H3,(H,17,21)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid?
(2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3,5-dimethylphenyl)-methylcarbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107145950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).