4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid

C12H22N2O3 — CID 80539751

IUPAC4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyIEPBVJNUXVTNCP-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds5

About 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid

4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid (PubChem CID 80539751) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid
PubChem CID80539751
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)C1CCC(N)CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyIEPBVJNUXVTNCP-UHFFFAOYSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclobutanecarbonylamino)-2-methylbutanoic acid
CID 80538268
2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 80539207
4-amino-N-(2-propan-2-yloxyethyl)cyclohexane-1-carboxamide
CID 104761102
4-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]cyclohexane-1-carboxamide
CID 62641512
4-amino-N-[2-(carbamoylamino)ethyl]cyclohexane-1-carboxamide
CID 81433162
4-amino-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
CID 113264018
4-amino-N-(4-hydroxy-2-methylbutyl)cyclohexane-1-carboxamide
CID 66092057
4-amino-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 114137006
2-methyl-4-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824533
4-[[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]amino]-2-methylbutanoic acid
CID 80539316
4-[[2-(aminomethyl)cyclopentanecarbonyl]amino]-2-methylbutanoic acid
CID 80539395
4-N-(3-methylbutyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144333

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid (CID 80539751) is 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)C1CCC(N)CC1)C(=O)O.
What is the InChIKey of 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid?
The InChIKey is IEPBVJNUXVTNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(12(16)17)6-7-14-11(15)9-2-4-10(13)5-3-9/h8-10H,2-7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid?
4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexanecarbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).