3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid

C13H24N2O3 — CID 64743332

IUPAC3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCC1CCC(NC(=O)N(C)CCC(=O)O)CC1C
InChIInChI=1S/C13H24N2O3/c1-9-4-5-11(8-10(9)2)14-13(18)15(3)7-6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOWNZUPNVXDTVKQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds4

About 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid

3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid (PubChem CID 64743332) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
PubChem CID64743332
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCC1CCC(NC(=O)N(C)CCC(=O)O)CC1C
InChIInChI=1S/C13H24N2O3/c1-9-4-5-11(8-10(9)2)14-13(18)15(3)7-6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyOWNZUPNVXDTVKQ-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 122004955
2-[(3,4-dimethylcyclohexyl)carbamoyl-propylamino]acetic acid
CID 64741185
4-[(4-hydroxycyclohexyl)carbamoyl-methylamino]butanoic acid
CID 43329797
2-[(3,4-dimethylcyclohexyl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272291
3-[methyl(oxan-3-ylcarbamoyl)amino]propanoic acid
CID 63361423
cis-(1R,3S)-3-[[2-methoxyethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319406
5-[(3,4-dimethylcyclohexyl)carbamoylamino]pentanoic acid
CID 64744106
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
CID 122017047
3-cyclopropyl-1-[2-(dimethylcarbamoylamino)ethyl]-1-methylurea
CID 75449864
2-[cyclopropylcarbamoyl(methyl)amino]acetamide
CID 115583065
3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
CID 122015188
cis-(1R,3S)-3-[[cyclohexylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319422

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid (CID 64743332) is 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid is CC1CCC(NC(=O)N(C)CCC(=O)O)CC1C.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is OWNZUPNVXDTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9-4-5-11(8-10(9)2)14-13(18)15(3)7-6-12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid?
3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 64743332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).