2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

C12H19N5O3S — CID 43467540

IUPAC2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-12(2,3)9(10(19)20)13-8(18)6-21-11-14-15-16-17(11)7-4-5-7/h7,9H,4-6H2,1-3H3,(H,13,18)(H,19,20)
InChIKeyITWHCEAIOKBCJL-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds6

About 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43467540) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43467540
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-12(2,3)9(10(19)20)13-8(18)6-21-11-14-15-16-17(11)7-4-5-7/h7,9H,4-6H2,1-3H3,(H,13,18)(H,19,20)
InChIKeyITWHCEAIOKBCJL-UHFFFAOYSA-N
XLogP0.72
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoate
CID 18098958
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]acetate
CID 25647596
Methyl 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-2-methylpropanoate
CID 43074413
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
4-Amino-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43171435
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 43241494
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43241546
2-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241547
4-[[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]butanoic acid
CID 43242213
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (CID 43467540) is 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ITWHCEAIOKBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-12(2,3)9(10(19)20)13-8(18)6-21-11-14-15-16-17(11)7-4-5-7/h7,9H,4-6H2,1-3H3,(H,13,18)(H,19,20).
What are the key properties of 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).