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

C12H19N5O3S — CID 61137077

IUPAC(2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t7-,10-/m0/s1
InChIKeyPXTDDAWWLGHMCV-XVKPBYJWSA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds8

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

(2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid (PubChem CID 61137077) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
PubChem CID61137077
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t7-,10-/m0/s1
InChIKeyPXTDDAWWLGHMCV-XVKPBYJWSA-N
XLogP0.72
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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 (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid (CID 61137077) is (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The InChIKey is PXTDDAWWLGHMCV-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-7(2)10(11(19)20)13-9(18)6-21-12-14-15-16-17(12)8-4-5-8/h7-8,10H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61137077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).