(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O3S — CID 28788978

IUPAC(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyXWXVPZGHQVZJFK-QMMMGPOBSA-N
MW272.33 g/mol
LogP-0.01
Rot. Bonds8

About (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 28788978) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID28788978
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyXWXVPZGHQVZJFK-QMMMGPOBSA-N
XLogP-0.01
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid with MolForge

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Related Compounds

4-Methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24695587
(2R)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183100
(2S)-4-methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 28183102
(2R)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788976
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789010
(2S)-3-methyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28789307
(2R)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28789584
(2S)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28789586
(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbutanoic acid
CID 43092998
4-Methylsulfonyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43098100

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 28788978) is (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is CSCC[C@H](NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is XWXVPZGHQVZJFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-18-5-3-8(10(16)17)13-9(15)2-4-14-7-11-6-12-14/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of -0.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28788978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).