2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid

C16H29N3O4 — CID 119204747

IUPAC2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C16H29N3O4/c1-2-11-19(12-15(21)22)14(20)9-6-10-17-16(23)18-13-7-4-3-5-8-13/h13H,2-12H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyWRKKXJHSPAWLOG-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.72
Rot. Bonds9

About 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid

2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid (PubChem CID 119204747) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
PubChem CID119204747
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCNC(=O)NC1CCCCC1
InChIInChI=1S/C16H29N3O4/c1-2-11-19(12-15(21)22)14(20)9-6-10-17-16(23)18-13-7-4-3-5-8-13/h13H,2-12H2,1H3,(H,21,22)(H2,17,18,23)
InChIKeyWRKKXJHSPAWLOG-UHFFFAOYSA-N
XLogP1.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohexylcarbamoylamino)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbutanamide
CID 55515505
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
1-cyclopentyl-3-propylurea
CID 14343339
2-[[5-oxo-5-(propylamino)pentanoyl]-propylamino]acetic acid
CID 119205165
N-[(2R)-1-cyanopropan-2-yl]-4-(cyclohexylcarbamoylamino)-N-methylbutanamide
CID 95345784
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[4-(cyclopropanecarbonylamino)butanoyl-ethylamino]acetic acid
CID 119206541
N-butan-2-yl-4-(cyclohexylcarbamoylamino)butanamide
CID 134056980
ethyl 3-(cyclohexylcarbamoylamino)propanoate
CID 61173677
4-[(1-methylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 61198226
4-(cyclohexylcarbamoylamino)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135974265
4-(cyclohexylcarbamoylamino)-N-[[1-(dimethylamino)cyclopentyl]methyl]butanamide
CID 47056235

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid?
The IUPAC name of 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid (CID 119204747) is 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCCNC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid?
The InChIKey is WRKKXJHSPAWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-2-11-19(12-15(21)22)14(20)9-6-10-17-16(23)18-13-7-4-3-5-8-13/h13H,2-12H2,1H3,(H,21,22)(H2,17,18,23).
What are the key properties of 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid?
2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylcarbamoylamino)butanoyl-propylamino]acetic acid is sourced from PubChem (CID 119204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).