3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid

C13H24N2O3 — CID 122006845

IUPAC3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC(C)C1CCC(NC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)10-3-5-11(6-4-10)15-13(18)14-8-7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyFFFRVFVXEDNAGN-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds5

About 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid

3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid (PubChem CID 122006845) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
PubChem CID122006845
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid
SMILESCC(C)C1CCC(NC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)10-3-5-11(6-4-10)15-13(18)14-8-7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyFFFRVFVXEDNAGN-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-5-[[3-(cyclopropylamino)-3-oxopropyl]amino]-5-oxopentanoic acid
CID 79400919
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 79381463
4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 81070679
4-(2-propan-2-yloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113450614
1-(3-amino-3-sulfanylidenepropyl)-3-cyclopropylurea
CID 62698544
4-methyl-6-(thiolan-3-ylcarbamoylamino)hexanoic acid
CID 103063977
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
3-[[2-(2-methylpropyl)oxan-3-yl]carbamoylamino]propanoic acid
CID 122010680
4-ethyl-6-[(3-methylcyclopentyl)carbamoylamino]hexanoic acid
CID 114548725
3-(cyclobutylcarbamoylamino)-N-methylpropanamide
CID 115617988
5-(cyclohexylcarbamoylamino)-4-methylpentanoic acid
CID 82684243
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-3-methylbutanoic acid
CID 79400813

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid (CID 122006845) is 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid is CC(C)C1CCC(NC(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
The InChIKey is FFFRVFVXEDNAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)10-3-5-11(6-4-10)15-13(18)14-8-7-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid?
3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-ylcyclohexyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122006845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).