2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid

C20H21N5O3 — CID 119233917

IUPAC2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCC(Cc1ccccc1)C(=O)O)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C20H21N5O3/c1-14(25-23-18(22-24-25)16-10-6-3-7-11-16)19(26)21-13-17(20(27)28)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,27,28)
InChIKeyDOQPJBWYZSKTJA-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.96
Rot. Bonds8

About 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid

2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid (PubChem CID 119233917) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
PubChem CID119233917
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
SMILESCC(C(=O)NCC(Cc1ccccc1)C(=O)O)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C20H21N5O3/c1-14(25-23-18(22-24-25)16-10-6-3-7-11-16)19(26)21-13-17(20(27)28)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,27,28)
InChIKeyDOQPJBWYZSKTJA-UHFFFAOYSA-N
XLogP1.96
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(methylamino)ethyl]-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119504464
2,2-dimethyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid
CID 119250098
N-[3-(hydroxymethyl)phenyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 111487110
N-(2-amino-2-ethylbutyl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119644028
N-(1-amino-4-methylpentan-2-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119588881
2-(5-phenyltetrazol-2-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 86908769
N-(2-methylphenyl)-2-(5-phenyltetrazol-2-yl)propanamide
CID 84602572
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 78851582
N-[1-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119568560
2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The IUPAC name of 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid (CID 119233917) is 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid is CC(C(=O)NCC(Cc1ccccc1)C(=O)O)n1nnc(-c2ccccc2)n1.
What is the InChIKey of 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
The InChIKey is DOQPJBWYZSKTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-14(25-23-18(22-24-25)16-10-6-3-7-11-16)19(26)21-13-17(20(27)28)12-15-8-4-2-5-9-15/h2-11,14,17H,12-13H2,1H3,(H,21,26)(H,27,28).
What are the key properties of 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid?
2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid has a molecular weight of 379.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(5-phenyltetrazol-2-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 119233917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).