(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid

C19H18N4O3 — CID 97233528

IUPAC(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(-n2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nn2)cc1
InChIInChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)23-12-17(21-22-23)18(24)20-16(19(25)26)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,24)(H,25,26)/t16-/m0/s1
InChIKeyWKWXELDROYSAEN-INIZCTEOSA-N
MW350.38 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 97233528) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID97233528
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1ccc(-n2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nn2)cc1
InChIInChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)23-12-17(21-22-23)18(24)20-16(19(25)26)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,24)(H,25,26)/t16-/m0/s1
InChIKeyWKWXELDROYSAEN-INIZCTEOSA-N
XLogP2.00
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid (CID 97233528) is (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid is Cc1ccc(-n2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)nn2)cc1.
What is the InChIKey of (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WKWXELDROYSAEN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-13-7-9-15(10-8-13)23-12-17(21-22-23)18(24)20-16(19(25)26)11-14-5-3-2-4-6-14/h2-10,12,16H,11H2,1H3,(H,20,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 350.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 97233528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).