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

C10H16N4O3S — CID 28788958

IUPAC(2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyZAHAVFQKSPSAQL-QMMMGPOBSA-N
MW272.33 g/mol
LogP-0.01
Rot. Bonds8

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

(2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 28788958) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID28788958
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name(2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O3S/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1
InChIKeyZAHAVFQKSPSAQL-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

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Related Compounds

methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(triazol-1-yl)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 129214569
(2R)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788871
(2S)-4-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28788873
(2R)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28788956
(2R)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28789281
(2S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 28789284
(2R)-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 28789561
(2S)-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 28789564
(2S,3S)-3-methyl-2-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 28790027
(4R)-3-[3-(triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791217
4-Methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 43107767
3-[3-(Triazol-1-yl)propanoylamino]butanoic acid
CID 43172737

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 28788958) is (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is CSCC[C@H](NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is ZAHAVFQKSPSAQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-18-7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[3-(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-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28788958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).