(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid

C5H9NO4S — CID 177062913

IUPAC(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSO)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1
InChIKeyUDRNLIPAONYIBJ-SCSAIBSYSA-N
MW179.20 g/mol
LogP-0.22
Rot. Bonds4

About (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid

(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid (PubChem CID 177062913) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
PubChem CID177062913
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSO)C(=O)O
InChIInChI=1S/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1
InChIKeyUDRNLIPAONYIBJ-SCSAIBSYSA-N
XLogP-0.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid (CID 177062913) is (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid is CC(=O)N[C@H](CSO)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid?
The InChIKey is UDRNLIPAONYIBJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-3(7)6-4(2-11-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid?
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid has a molecular weight of 179.20 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-hydroxysulfanylpropanoic acid is sourced from PubChem (CID 177062913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).