3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid

C21H23N3O3 — CID 54501418

IUPAC3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CCCCNC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O3/c22-15-17-11-9-16(10-12-17)6-4-5-13-23-21(27)24-19(14-20(25)26)18-7-2-1-3-8-18/h1-3,7-12,19H,4-6,13-14H2,(H,25,26)(H2,23,24,27)
InChIKeyYCRTZCYBWRHXSX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.40
Rot. Bonds9

About 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid

3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid (PubChem CID 54501418) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
PubChem CID54501418
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
SMILESN#Cc1ccc(CCCCNC(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H23N3O3/c22-15-17-11-9-16(10-12-17)6-4-5-13-23-21(27)24-19(14-20(25)26)18-7-2-1-3-8-18/h1-3,7-12,19H,4-6,13-14H2,(H,25,26)(H2,23,24,27)
InChIKeyYCRTZCYBWRHXSX-UHFFFAOYSA-N
XLogP3.40
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.40
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

3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
N-[3-(4-cyanophenyl)propyl]-3,3-dihydroxypropanamide
CID 154724556
5-[4-(4-cyanophenyl)butylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 57314577
4-(8-phenyloctyl)benzonitrile
CID 21257462
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
3-[(4-cyanophenyl)carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 174221514
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
2-(4-cyanoanilino)-N-(3-phenylpropyl)acetamide
CID 31667205

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid (CID 54501418) is 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid is N#Cc1ccc(CCCCNC(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid?
The InChIKey is YCRTZCYBWRHXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-15-17-11-9-16(10-12-17)6-4-5-13-23-21(27)24-19(14-20(25)26)18-7-2-1-3-8-18/h1-3,7-12,19H,4-6,13-14H2,(H,25,26)(H2,23,24,27).
What are the key properties of 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid?
3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 54501418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).