3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid

C18H15NO3 — CID 24705189

IUPAC3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(13-18(21)22)15-9-5-2-6-10-15/h1-10,16H,13H2,(H,19,20)(H,21,22)
InChIKeyZDFRFTCMWXJHED-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.37
Rot. Bonds4

About 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid

3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid (PubChem CID 24705189) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
PubChem CID24705189
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H15NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(13-18(21)22)15-9-5-2-6-10-15/h1-10,16H,13H2,(H,19,20)(H,21,22)
InChIKeyZDFRFTCMWXJHED-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
3-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 61159315
(3R)-3-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 129249183
N-(2-hydroxy-1-phenylethyl)but-2-ynamide
CID 106741644
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-[(2-amino-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 61159314
4-methyl-2-(3-phenylprop-2-ynoylamino)pentanoic acid
CID 24694027
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
3-(2-aminopentanoylamino)-3-phenylpropanoic acid
CID 61156736

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid (CID 24705189) is 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid is O=C(O)CC(NC(=O)C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid?
The InChIKey is ZDFRFTCMWXJHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(13-18(21)22)15-9-5-2-6-10-15/h1-10,16H,13H2,(H,19,20)(H,21,22).
What are the key properties of 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid?
3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(3-phenylprop-2-ynoylamino)propanoic acid is sourced from PubChem (CID 24705189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).