(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

C8H11NO4S — CID 18655200

IUPAC(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC#N)C(=O)O
InChIInChI=1S/C8H11NO4S/c1-5(4-14)8(12)13-6(2-3-9)7(10)11/h5-6,14H,2,4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyNJSADXUAJUUXIB-RITPCOANSA-N
MW217.25 g/mol
LogP0.46
Rot. Bonds5

About (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid

(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (PubChem CID 18655200) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
PubChem CID18655200
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid
SMILESC[C@H](CS)C(=O)O[C@@H](CC#N)C(=O)O
InChIInChI=1S/C8H11NO4S/c1-5(4-14)8(12)13-6(2-3-9)7(10)11/h5-6,14H,2,4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyNJSADXUAJUUXIB-RITPCOANSA-N
XLogP0.46
TPSA87.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
CID 141087939
methyl (2S)-3-cyano-2-methylpropanoate
CID 92939013
methyl 3-cyano-2-methoxypropanoate
CID 558532
2-(1-cyanopropan-2-yl)propanedioic acid
CID 118982124
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
[dimethyl-(2-methyl-3-sulfanylpropanoyl)oxystannyl] 2-methyl-3-sulfanylpropanoate
CID 139617493
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
2-methyl-3-sulfanylpropanoyl fluoride
CID 163866917
3-methyl-4-sulfanylbutanenitrile
CID 57098048
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
3,3-bis(sulfanyl)propanenitrile;carbamic acid
CID 175430207

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The IUPAC name of (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid (CID 18655200) is (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is C[C@H](CS)C(=O)O[C@@H](CC#N)C(=O)O.
What is the InChIKey of (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
The InChIKey is NJSADXUAJUUXIB-RITPCOANSA-N. The full InChI is InChI=1S/C8H11NO4S/c1-5(4-14)8(12)13-6(2-3-9)7(10)11/h5-6,14H,2,4H2,1H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid?
(2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid has a molecular weight of 217.25 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyano-2-[(2S)-2-methyl-3-sulfanylpropanoyl]oxypropanoic acid is sourced from PubChem (CID 18655200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).