4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid

C16H30N2O3 — CID 107474278

IUPAC4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-15(2,3)10-12(13(19)20)11-17-14(21)18-16(4)8-6-5-7-9-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyVBKRIRUEBFJBSE-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.15
Rot. Bonds5

About 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid

4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid (PubChem CID 107474278) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid
PubChem CID107474278
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid
SMILESCC(C)(C)CC(CNC(=O)NC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-15(2,3)10-12(13(19)20)11-17-14(21)18-16(4)8-6-5-7-9-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyVBKRIRUEBFJBSE-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1-methylcyclopentyl)carbamoylamino]methyl]pentanoic acid
CID 65223857
2-[[(1-aminocyclohexanecarbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475563
2-methoxy-3-[(1-methylcyclopentyl)carbamoylamino]propanoic acid
CID 106110254
2-[[(2,2-dimethylcyclopentyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474536
2,2-dimethyl-3-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 115428682
2-[(cycloheptylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473950
2-(aminomethyl)-4,4-dimethyl-N-(1-methylcyclopentyl)pentanamide
CID 107471899
(2R)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoic acid
CID 103927907
2-[(cyclopentylmethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473976
4,4-dimethyl-2-[[3-(propan-2-ylamino)propanoylamino]methyl]pentanoic acid
CID 107475566
2-[(cyclohexanecarbonylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473827
3,3-dimethyl-2-[(1-methylcyclopentyl)carbamoylamino]butanoic acid
CID 64689246

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid (CID 107474278) is 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid is CC(C)(C)CC(CNC(=O)NC1(C)CCCCC1)C(=O)O.
What is the InChIKey of 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid?
The InChIKey is VBKRIRUEBFJBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-15(2,3)10-12(13(19)20)11-17-14(21)18-16(4)8-6-5-7-9-16/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid?
4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 107474278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).