4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid

C14H21N3O3 — CID 62273317

IUPAC4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
SMILESNCCCNC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21N3O3/c15-9-4-10-16-14(20)17-12(7-8-13(18)19)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,18,19)(H2,16,17,20)
InChIKeyUSGRNPLOXIEGIA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.24
Rot. Bonds8

About 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid

4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 62273317) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID62273317
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid
SMILESNCCCNC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21N3O3/c15-9-4-10-16-14(20)17-12(7-8-13(18)19)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,18,19)(H2,16,17,20)
InChIKeyUSGRNPLOXIEGIA-UHFFFAOYSA-N
XLogP1.24
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
CID 122013493
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
N-(3-aminopropyl)-2,2-diphenylacetamide
CID 10539859
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid (CID 62273317) is 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid is NCCCNC(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is USGRNPLOXIEGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-9-4-10-16-14(20)17-12(7-8-13(18)19)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid?
4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylcarbamoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 62273317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).