(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid

C12H19N5O3S — CID 61136806

IUPAC(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-7(2)5-9(11(19)20)13-10(18)6-21-12-14-15-16-17(12)8-3-4-8/h7-9H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t9-/m0/s1
InChIKeyTUTDQAZYRDYCSR-VIFPVBQESA-N
MW313.38 g/mol
LogP0.72
Rot. Bonds8

About (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid (PubChem CID 61136806) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid
PubChem CID61136806
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nnnn1C1CC1)C(=O)O
InChIInChI=1S/C12H19N5O3S/c1-7(2)5-9(11(19)20)13-10(18)6-21-12-14-15-16-17(12)8-3-4-8/h7-9H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t9-/m0/s1
InChIKeyTUTDQAZYRDYCSR-VIFPVBQESA-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid (CID 61136806) is (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic 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]-4-methylpentanoic acid?
The InChIKey is TUTDQAZYRDYCSR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-7(2)5-9(11(19)20)13-10(18)6-21-12-14-15-16-17(12)8-3-4-8/h7-9H,3-6H2,1-2H3,(H,13,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-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)-2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61136806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).