(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid

C13H20N4O3S — CID 61136804

IUPAC(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9-3-4-9/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyWSWBGUQDVNSQOE-JTQLQIEISA-N
MW312.40 g/mol
LogP1.32
Rot. Bonds8

About (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 61136804) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID61136804
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nncn1C1CC1)C(=O)O
InChIInChI=1S/C13H20N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9-3-4-9/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyWSWBGUQDVNSQOE-JTQLQIEISA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid (CID 61136804) is (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CSc1nncn1C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is WSWBGUQDVNSQOE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9-3-4-9/h7-10H,3-6H2,1-2H3,(H,15,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 312.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 61136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).