(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid

C15H28N2O3 — CID 64731560

IUPAC(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-5-11(4)13(14(18)19)17-15(20)16-12-7-9(2)6-10(3)8-12/h9-13H,5-8H2,1-4H3,(H,18,19)(H2,16,17,20)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyWKKJANPAOOARBH-XHFUNPKLSA-N
MW284.40 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 64731560) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID64731560
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CC(C)CC(C)C1)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-5-11(4)13(14(18)19)17-15(20)16-12-7-9(2)6-10(3)8-12/h9-13H,5-8H2,1-4H3,(H,18,19)(H2,16,17,20)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyWKKJANPAOOARBH-XHFUNPKLSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
3-methyl-2-[(3-methylcyclobutanecarbonyl)amino]pentanoic acid
CID 115909831
2-[(3,5-dimethylcyclohexyl)carbamoylamino]pentanoic acid
CID 64732149
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 64916428
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
2-[(1-ethylpiperidin-3-yl)carbamoylamino]-3-methylpentanoic acid
CID 61478379
(2S)-3-hydroxy-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861581
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
methyl 2-[(3,5-dimethylcyclohexyl)amino]-3-methylpentanoate
CID 64753370
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid (CID 64731560) is (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NC1CC(C)CC(C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is WKKJANPAOOARBH-XHFUNPKLSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-11(4)13(14(18)19)17-15(20)16-12-7-9(2)6-10(3)8-12/h9-13H,5-8H2,1-4H3,(H,18,19)(H2,16,17,20)/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 64731560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).