2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid

C20H37NO3 — CID 126843797

IUPAC2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCCCCCCCC1CCC(C(=O)NC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C20H37NO3/c1-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)21-18(20(23)24)14-15(2)3/h15-18H,4-14H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyKYWPXYYXKDTKTM-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.77
Rot. Bonds11

About 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid

2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid (PubChem CID 126843797) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
PubChem CID126843797
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
SMILESCCCCCCCC1CCC(C(=O)NC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C20H37NO3/c1-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)21-18(20(23)24)14-15(2)3/h15-18H,4-14H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyKYWPXYYXKDTKTM-UHFFFAOYSA-N
XLogP4.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79526964
(2R)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-4-methylpentanoic acid
CID 79527272
(2S)-2-[(4-butylcyclohexyl)oxycarbonylamino]-4-methylpentanoic acid
CID 166771750
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 78975872
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
N-(1-amino-4-methylpentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 63754544
2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
CID 108744479
[(2S)-1-[[4-[[(1R)-1-carboxy-3-methylbutyl]carbamoyl]cyclohexyl]methylamino]-3-methyl-1-oxopentan-2-yl]azanium chloride
CID 44666356
(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
CID 22812711

Frequently Asked Questions

What is the IUPAC name of 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid (CID 126843797) is 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid is CCCCCCCC1CCC(C(=O)NC(CC(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid?
The InChIKey is KYWPXYYXKDTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-4-5-6-7-8-9-16-10-12-17(13-11-16)19(22)21-18(20(23)24)14-15(2)3/h15-18H,4-14H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid?
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid has a molecular weight of 339.52 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 126843797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).