2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C12H18N6O2S — CID 123937768

IUPAC2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1cnc(N)s1)c1nn[nH]n1
InChIInChI=1S/C12H18N6O2S/c1-6(2)3-9(11(19)20)8(10-15-17-18-16-10)4-7-5-14-12(13)21-7/h5-6,8-9H,3-4H2,1-2H3,(H2,13,14)(H,19,20)(H,15,16,17,18)
InChIKeyJZOQNUXWTHZAIR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.31
Rot. Bonds7

About 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 123937768) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID123937768
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(Cc1cnc(N)s1)c1nn[nH]n1
InChIInChI=1S/C12H18N6O2S/c1-6(2)3-9(11(19)20)8(10-15-17-18-16-10)4-7-5-14-12(13)21-7/h5-6,8-9H,3-4H2,1-2H3,(H2,13,14)(H,19,20)(H,15,16,17,18)
InChIKeyJZOQNUXWTHZAIR-UHFFFAOYSA-N
XLogP1.31
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 123937768) is 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(Cc1cnc(N)s1)c1nn[nH]n1.
What is the InChIKey of 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The InChIKey is JZOQNUXWTHZAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-6(2)3-9(11(19)20)8(10-15-17-18-16-10)4-7-5-14-12(13)21-7/h5-6,8-9H,3-4H2,1-2H3,(H2,13,14)(H,19,20)(H,15,16,17,18).
What are the key properties of 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-1,3-thiazol-5-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 123937768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).