3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid

C12H14N6O3 — CID 64895694

IUPAC3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H14N6O3/c1-7-2-3-8(18-6-14-16-17-18)4-10(7)15-12(21)9(13)5-11(19)20/h2-4,6,9H,5,13H2,1H3,(H,15,21)(H,19,20)
InChIKeyQUWPUYHDMHTSJL-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.29
Rot. Bonds5

About 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid

3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid (PubChem CID 64895694) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid
PubChem CID64895694
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H14N6O3/c1-7-2-3-8(18-6-14-16-17-18)4-10(7)15-12(21)9(13)5-11(19)20/h2-4,6,9H,5,13H2,1H3,(H,15,21)(H,19,20)
InChIKeyQUWPUYHDMHTSJL-UHFFFAOYSA-N
XLogP-0.29
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4-methylpentanamide
CID 104902971
N-[2-methyl-5-(tetrazol-1-yl)phenyl]benzamide
CID 60789520
2-(tert-butylamino)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]acetamide
CID 78923820
2-(1,3-dioxoisoindol-2-yl)-N-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-phenylpropanamide
CID 55780672
5-hydroxy-N-[2-methyl-5-(tetrazol-1-yl)phenyl]pentanamide
CID 79198857
4-N-tert-butyl-1-N-[2-methyl-5-(tetrazol-1-yl)phenyl]benzene-1,4-dicarboxamide
CID 48857945
2-[[2-methyl-5-(tetrazol-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60940554
N-[2-methyl-5-(tetrazol-1-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285286
N-[2-methyl-5-(tetrazol-1-yl)phenyl]cyclopentanecarboxamide
CID 47047444
3-amino-N-[2-methyl-5-(tetrazol-1-yl)phenyl]oxolane-3-carboxamide
CID 64893334
(2S)-2-amino-N-[2-chloro-5-(tetrazol-1-yl)phenyl]-3-methylbutanamide
CID 61178561
1-[(2S)-3-methyl-2-(2-methylpyrazol-3-yl)butyl]-3-[2-methyl-5-(tetrazol-1-yl)phenyl]urea
CID 124847631

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid (CID 64895694) is 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid is Cc1ccc(-n2cnnn2)cc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid?
The InChIKey is QUWPUYHDMHTSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-7-2-3-8(18-6-14-16-17-18)4-10(7)15-12(21)9(13)5-11(19)20/h2-4,6,9H,5,13H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid?
3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid has a molecular weight of 290.28 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-methyl-5-(tetrazol-1-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 64895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).