4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid

C13H24N2O3 — CID 80545198

IUPAC4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CCN)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9(6-7-14)12(16)15-8-10-2-4-11(5-3-10)13(17)18/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQORUABVVBADSSF-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.98
Rot. Bonds6

About 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 80545198) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID80545198
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(CCN)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9(6-7-14)12(16)15-8-10-2-4-11(5-3-10)13(17)18/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyQORUABVVBADSSF-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-amino-N-[(4-ethylcyclohexyl)methyl]-2-methylbutanamide
CID 80543097
4-amino-N-[(1-ethylpiperidin-4-yl)methyl]-2-methylbutanamide
CID 80543737
5-amino-N-(cyclohexylmethyl)-2-methylpentanamide
CID 104683632
4-[[(2-amino-3-methoxypropanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 81101967
4-amino-N-(cyclopropylmethyl)-2-hydroxybutanamide
CID 174968464
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526469
N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
CID 106133616
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
4-[[(2-propan-2-ylsulfanylacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525181
4-[[[1-(aminomethyl)cyclobutanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963862

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 80545198) is 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(CCN)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QORUABVVBADSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(6-7-14)12(16)15-8-10-2-4-11(5-3-10)13(17)18/h9-11H,2-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 80545198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).