2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid

C12H19N5O3S — CID 60829394

IUPAC2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c1-3-8(2)16(6-11(19)20)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyJHKVLDYBBPIKBE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.81
Rot. Bonds8

About 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid

2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid (PubChem CID 60829394) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid
PubChem CID60829394
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C12H19N5O3S/c1-3-8(2)16(6-11(19)20)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,19,20)
InChIKeyJHKVLDYBBPIKBE-UHFFFAOYSA-N
XLogP0.81
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-di(propan-2-yl)-2-[(1-propyl-5-tetrazolyl)thio]acetamide
CID 652193
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetate
CID 25647596
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetic acid
CID 43132287
3-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172201
2-[Methyl-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 43241062
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 43241494
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]acetic acid
CID 43241521
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid
CID 43242214
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]propanoic acid
CID 43244973
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylsulfanylbutanoic acid
CID 43353448
4-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]butanoic acid
CID 43360075
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-methylamino]acetate
CID 43408862

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid (CID 60829394) is 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid?
The InChIKey is JHKVLDYBBPIKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-8(2)16(6-11(19)20)10(18)7-21-12-13-14-15-17(12)9-4-5-9/h8-9H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid?
2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 60829394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).