3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid

C16H30N2O3 — CID 65221396

IUPAC3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid
SMILESCCCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-4-5-12-6-8-13(9-7-12)18-16(21)17-10-14(11(2)3)15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyZPKXCXOBCCBYAP-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.00
Rot. Bonds7

About 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid

3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65221396) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid
PubChem CID65221396
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid
SMILESCCCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-4-5-12-6-8-13(9-7-12)18-16(21)17-10-14(11(2)3)15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyZPKXCXOBCCBYAP-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid (CID 65221396) is 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid is CCCC1CCC(NC(=O)NCC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is ZPKXCXOBCCBYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-5-12-6-8-13(9-7-12)18-16(21)17-10-14(11(2)3)15(19)20/h11-14H,4-10H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid?
3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(4-propylcyclohexyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65221396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).