2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate

C8H19NO6S — CID 76518973

IUPAC2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
SMILESCC(=O)NC(CSCC(C)O)C(=O)O.O.O
InChIInChI=1S/C8H15NO4S.2H2O/c1-5(10)3-14-4-7(8(12)13)9-6(2)11;;/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13);2*1H2
InChIKeyIBLFCSKITPAWBF-UHFFFAOYSA-N
MW257.31 g/mol
LogP-1.96
Rot. Bonds6

About 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate

2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate (PubChem CID 76518973) has the molecular formula C8H19NO6S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate.

Molecular Properties

Compound Name2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
PubChem CID76518973
Molecular FormulaC8H19NO6S
Molecular Weight257.31 g/mol
Exact Mass257.09
IUPAC Name2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
SMILESCC(=O)NC(CSCC(C)O)C(=O)O.O.O
InChIInChI=1S/C8H15NO4S.2H2O/c1-5(10)3-14-4-7(8(12)13)9-6(2)11;;/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13);2*1H2
InChIKeyIBLFCSKITPAWBF-UHFFFAOYSA-N
XLogP-1.96
TPSA149.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
(2R)-2-acetamido-3-(2-cyano-1,1,2-trideuterio-2-hydroxyethyl)sulfanylpropanoic acid
CID 102576820
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate?
The IUPAC name of 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate (CID 76518973) is 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate.
What is the SMILES notation for 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate?
The canonical SMILES for 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate is CC(=O)NC(CSCC(C)O)C(=O)O.O.O.
What is the InChIKey of 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate?
The InChIKey is IBLFCSKITPAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S.2H2O/c1-5(10)3-14-4-7(8(12)13)9-6(2)11;;/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13);2*1H2.
What are the key properties of 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate?
2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate has a molecular weight of 257.31 g/mol, XLogP of -1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate is sourced from PubChem (CID 76518973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).