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

C12H19N5O3S — CID 61145200

IUPAC(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](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)/t9-/m1/s1
InChIKeyITWHCEAIOKBCJL-SECBINFHSA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds6

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

(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61145200) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61145200
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](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)/t9-/m1/s1
InChIKeyITWHCEAIOKBCJL-SECBINFHSA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (CID 61145200) is (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is ITWHCEAIOKBCJL-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-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 (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61145200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).