2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid

C19H27N3O4 — CID 119113414

IUPAC2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
SMILESO=C(CCCNC(=O)NC1CCCCC1)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H27N3O4/c23-16(22-17(18(24)25)14-8-3-1-4-9-14)12-7-13-20-19(26)21-15-10-5-2-6-11-15/h1,3-4,8-9,15,17H,2,5-7,10-13H2,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyFUSMSENHCHNCOK-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.34
Rot. Bonds8

About 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid

2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid (PubChem CID 119113414) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
PubChem CID119113414
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid
SMILESO=C(CCCNC(=O)NC1CCCCC1)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H27N3O4/c23-16(22-17(18(24)25)14-8-3-1-4-9-14)12-7-13-20-19(26)21-15-10-5-2-6-11-15/h1,3-4,8-9,15,17H,2,5-7,10-13H2,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyFUSMSENHCHNCOK-UHFFFAOYSA-N
XLogP2.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.34
H-Bond Donors ≤ 54
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-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 16621291
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
CID 16614928
2-[4-(methylamino)butanoylamino]-2-phenylacetic acid
CID 61157870
N-butan-2-yl-4-(cyclohexylcarbamoylamino)butanamide
CID 134056980
1-(3-amino-3-phenylpropyl)-3-cyclohexylurea
CID 80506800
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
1-cyclopentyl-3-(2,2-diphenylethyl)urea
CID 38287341
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
4-(cyclohexylcarbamoylamino)-N-[2-(2-fluorophenyl)ethyl]butanamide
CID 18152352
(2S)-2-(2-cyclopentylethylcarbamoylamino)-2-phenylacetic acid
CID 103995518
1-cyclohexyl-3-(5-hydroxy-3-phenylpentyl)urea
CID 121112417

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid (CID 119113414) is 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid is O=C(CCCNC(=O)NC1CCCCC1)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid?
The InChIKey is FUSMSENHCHNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c23-16(22-17(18(24)25)14-8-3-1-4-9-14)12-7-13-20-19(26)21-15-10-5-2-6-11-15/h1,3-4,8-9,15,17H,2,5-7,10-13H2,(H,22,23)(H,24,25)(H2,20,21,26).
What are the key properties of 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid?
2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid has a molecular weight of 361.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylcarbamoylamino)butanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 119113414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).