(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid

C18H17NO2 — CID 67609103

IUPAC(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C#CN[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO2/c1-14-7-9-15(10-8-14)11-12-19-17(18(20)21)13-16-5-3-2-4-6-16/h2-10,17,19H,13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyQTUWXWXBUGWPRU-KRWDZBQOSA-N
MW279.34 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid

(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid (PubChem CID 67609103) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid
PubChem CID67609103
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid
SMILESCc1ccc(C#CN[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO2/c1-14-7-9-15(10-8-14)11-12-19-17(18(20)21)13-16-5-3-2-4-6-16/h2-10,17,19H,13H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyQTUWXWXBUGWPRU-KRWDZBQOSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic 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

(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119165684
(2R)-2-[3-(4-methylphenyl)propanoylamino]-3-phenylpropanoic acid
CID 119367532
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid (CID 67609103) is (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid is Cc1ccc(C#CN[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid?
The InChIKey is QTUWXWXBUGWPRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14-7-9-15(10-8-14)11-12-19-17(18(20)21)13-16-5-3-2-4-6-16/h2-10,17,19H,13H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid?
(2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methylphenyl)ethynylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67609103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).