(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid

C9H17NO5S — CID 71312869

IUPAC(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m1/s1/i2D2,3D2,4D2,7D
InChIKeyVGJNEDFZFZCLSX-ZUVKEVAGSA-N
MW258.35 g/mol
LogP-0.95
Rot. Bonds8

About (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid

(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid (PubChem CID 71312869) has the molecular formula C9H17NO5S and a molecular weight of 258.35 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid
PubChem CID71312869
Molecular FormulaC9H17NO5S
Molecular Weight258.35 g/mol
Exact Mass258.13
IUPAC Name(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid
SMILES[2H]C([2H])(O)C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m1/s1/i2D2,3D2,4D2,7D
InChIKeyVGJNEDFZFZCLSX-ZUVKEVAGSA-N
XLogP-0.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
CID 102576820
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CID 40642510
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
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(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
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(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid (CID 71312869) is (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid is [2H]C([2H])(O)C([2H])(O)C([2H])([2H])C([2H])([2H])SC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid?
The InChIKey is VGJNEDFZFZCLSX-ZUVKEVAGSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(12)10-8(9(14)15)5-16-3-2-7(13)4-11/h7-8,11,13H,2-5H2,1H3,(H,10,12)(H,14,15)/t7?,8-/m1/s1/i2D2,3D2,4D2,7D.
What are the key properties of (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid?
(2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid has a molecular weight of 258.35 g/mol, XLogP of -0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1,1,2,2,3,4,4-heptadeuterio-3,4-dihydroxybutyl)sulfanylpropanoic acid is sourced from PubChem (CID 71312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).