(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid

C13H22N4O3S — CID 61154314

IUPAC(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9(3)4/h7-10H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyBLNHZTJBANBFBC-JTQLQIEISA-N
MW314.41 g/mol
LogP1.57
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (PubChem CID 61154314) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
PubChem CID61154314
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nncn1C(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9(3)4/h7-10H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t10-/m0/s1
InChIKeyBLNHZTJBANBFBC-JTQLQIEISA-N
XLogP1.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid (CID 61154314) is (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CSc1nncn1C(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is BLNHZTJBANBFBC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-8(2)5-10(12(19)20)15-11(18)6-21-13-16-14-7-17(13)9(3)4/h7-10H,5-6H2,1-4H3,(H,15,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 61154314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).