(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

C9H14N4O3S — CID 28789010

IUPAC(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-17-3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1
InChIKeyNJHHVFWLULJUDE-ZETCQYMHSA-N
MW258.30 g/mol
LogP-0.40
Rot. Bonds7

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

(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 28789010) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID28789010
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-17-3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1
InChIKeyNJHHVFWLULJUDE-ZETCQYMHSA-N
XLogP-0.40
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-acetamido-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 11030773
(2R)-2-acetamido-3-(1,2,4-triazol-1-yl)propanoic acid
CID 11333078
4-Methylsulfanyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24695587
4-Methylsulfonyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoic acid
CID 24710867
(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
(2S)-4-methylsulfanyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 28788978
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2R)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789337
(2S)-3-methyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789339
(2R)-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28789584

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (CID 28789010) is (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is CSCC[C@H](NC(=O)Cn1cncn1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is NJHHVFWLULJUDE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-17-3-2-7(9(15)16)12-8(14)4-13-6-10-5-11-13/h5-7H,2-4H2,1H3,(H,12,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 28789010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).