(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid

C9H12N2O5S2 — CID 118062157

IUPAC(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H]1CSC(=O)N1)C(=O)O
InChIInChI=1S/C9H12N2O5S2/c1-4(12)10-5(7(13)14)2-17-8(15)6-3-18-9(16)11-6/h5-6H,2-3H2,1H3,(H,10,12)(H,11,16)(H,13,14)/t5-,6+/m0/s1
InChIKeyLGYJWCZFAPBAJP-NTSWFWBYSA-N
MW292.34 g/mol
LogP-0.34
Rot. Bonds5

About (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid (PubChem CID 118062157) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid
PubChem CID118062157
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)[C@H]1CSC(=O)N1)C(=O)O
InChIInChI=1S/C9H12N2O5S2/c1-4(12)10-5(7(13)14)2-17-8(15)6-3-18-9(16)11-6/h5-6H,2-3H2,1H3,(H,10,12)(H,11,16)(H,13,14)/t5-,6+/m0/s1
InChIKeyLGYJWCZFAPBAJP-NTSWFWBYSA-N
XLogP-0.34
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
CID 118067296
2-methyl-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]butanoic acid
CID 80539296
2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2R)-2-acetamido-3-[(E)-4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-4-oxobut-2-enoyl]sulfanylpropanoic acid
CID 129026297
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
3-(4-hydroxyphenyl)-2-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]propanoic acid
CID 43102486
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107774621

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid (CID 118062157) is (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSC(=O)[C@H]1CSC(=O)N1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid?
The InChIKey is LGYJWCZFAPBAJP-NTSWFWBYSA-N. The full InChI is InChI=1S/C9H12N2O5S2/c1-4(12)10-5(7(13)14)2-17-8(15)6-3-18-9(16)11-6/h5-6H,2-3H2,1H3,(H,10,12)(H,11,16)(H,13,14)/t5-,6+/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid?
(2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid has a molecular weight of 292.34 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]sulfanylpropanoic acid is sourced from PubChem (CID 118062157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).