3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid

C23H26N6O3 — CID 139922777

IUPAC3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
SMILESC=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H26N6O3/c1-4-13-29(23(32)24-20(15(2)3)22(30)31)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-25-27-28-26-21/h4-12,15,20H,1,13-14H2,2-3H3,(H,24,32)(H,30,31)(H,25,26,27,28)
InChIKeyUWNMXZKMLOXPTH-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.34
Rot. Bonds9

About 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid

3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid (PubChem CID 139922777) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
PubChem CID139922777
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid
SMILESC=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H26N6O3/c1-4-13-29(23(32)24-20(15(2)3)22(30)31)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-25-27-28-26-21/h4-12,15,20H,1,13-14H2,2-3H3,(H,24,32)(H,30,31)(H,25,26,27,28)
InChIKeyUWNMXZKMLOXPTH-UHFFFAOYSA-N
XLogP3.34
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
2-[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 15657947
(2S)-3-methyl-2-[nitroso-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 146297898
1-butyl-3-(4-phenylphenyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68519469
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
3-[(2-methylpropan-2-yl)oxy]-2-[[pentyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]propanoic acid
CID 68520279
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
1-butyl-3-(2,2-diphenylethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517868
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid (CID 139922777) is 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid is C=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid?
The InChIKey is UWNMXZKMLOXPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-4-13-29(23(32)24-20(15(2)3)22(30)31)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)21-25-27-28-26-21/h4-12,15,20H,1,13-14H2,2-3H3,(H,24,32)(H,30,31)(H,25,26,27,28).
What are the key properties of 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid?
3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[prop-2-enyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 139922777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).