3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid

C14H26N2O3 — CID 122012715

IUPAC3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCC1CCCC(CNC(=O)N(C)CCC(=O)O)C1C
InChIInChI=1S/C14H26N2O3/c1-10-5-4-6-12(11(10)2)9-15-14(19)16(3)8-7-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRRHLEBPSFNPDNX-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.17
Rot. Bonds5

About 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid

3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122012715) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid
PubChem CID122012715
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid
SMILESCC1CCCC(CNC(=O)N(C)CCC(=O)O)C1C
InChIInChI=1S/C14H26N2O3/c1-10-5-4-6-12(11(10)2)9-15-14(19)16(3)8-7-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRRHLEBPSFNPDNX-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,6-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 122004955
3-[(2-tert-butyloxan-3-yl)methylcarbamoyl-methylamino]propanoic acid
CID 122002792
3-[methyl-(2-methylcyclopentanecarbonyl)amino]propanoic acid
CID 107175271
2-[methyl-[(2-methylcyclopentyl)methylcarbamoyl]amino]propanoic acid
CID 107419800
2-[methyl-[(2-methylcyclopentyl)methylcarbamoyl]amino]butanoic acid
CID 107419829
2-[cyclopropylmethylcarbamoyl(methyl)amino]acetic acid
CID 43135716
3-[(2-amino-2-oxoethyl)carbamoyl-methylamino]propanoic acid
CID 61187828
2-[cyclohexylmethylcarbamoyl(methyl)amino]acetic acid
CID 43371697
3-[[2-(aminomethyl)cyclopentyl]methyl]-1,1-dimethylurea
CID 79153657
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
3-[(3,4-dimethylcyclohexyl)carbamoyl-methylamino]propanoic acid
CID 64743332
(2-methylcyclopentyl)methylurea
CID 107417745

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid (CID 122012715) is 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid is CC1CCCC(CNC(=O)N(C)CCC(=O)O)C1C.
What is the InChIKey of 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is RRHLEBPSFNPDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-10-5-4-6-12(11(10)2)9-15-14(19)16(3)8-7-13(17)18/h10-12H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid?
3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylcyclohexyl)methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122012715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).