2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid

C13H24N2O3 — CID 63045913

IUPAC2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZXIDQUSWLSLRAS-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.12
Rot. Bonds5

About 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid

2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid (PubChem CID 63045913) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
PubChem CID63045913
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCC(N)C1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZXIDQUSWLSLRAS-UHFFFAOYSA-N
XLogP1.12
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclohexane-1-carboxamide
CID 63043214
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S)-2-[[3,5-bis[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 132574091
3-[(1-carboxy-3-methylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550597
6-[(3-aminocyclohexanecarbonyl)amino]-2-methylheptanoic acid
CID 65286189
2-[(3-aminocyclohexanecarbonyl)amino]-5-methoxypentanoic acid
CID 81078641
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2S,3S)-2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoic acid
CID 63044886
(2S)-4-methyl-2-[(2-methylpiperidine-4-carbonyl)amino]pentanoic acid
CID 106739654

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid (CID 63045913) is 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCC(N)C1)C(=O)O.
What is the InChIKey of 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The InChIKey is ZXIDQUSWLSLRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-8(2)6-11(13(17)18)15-12(16)9-4-3-5-10(14)7-9/h8-11H,3-7,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid?
2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminocyclohexanecarbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 63045913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).