(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid

C8H15NO4S — CID 40642510

IUPAC(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC[C@H](C)O)C(=O)O
InChIInChI=1S/C8H15NO4S/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)/t5-,7+/m0/s1
InChIKeyFGOZBZPHEMIBIQ-CAHLUQPWSA-N
MW221.28 g/mol
LogP-0.31
Rot. Bonds6

About (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid

(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid (PubChem CID 40642510) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
PubChem CID40642510
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
SMILESCC(=O)N[C@H](CSC[C@H](C)O)C(=O)O
InChIInChI=1S/C8H15NO4S/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)/t5-,7+/m0/s1
InChIKeyFGOZBZPHEMIBIQ-CAHLUQPWSA-N
XLogP-0.31
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2-hydroxypropylsulfanyl)propanoic acid;dihydrate
CID 76518973
(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-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
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid (CID 40642510) is (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid is CC(=O)N[C@H](CSC[C@H](C)O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid?
The InChIKey is FGOZBZPHEMIBIQ-CAHLUQPWSA-N. The full InChI is InChI=1S/C8H15NO4S/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)/t5-,7+/m0/s1.
What are the key properties of (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid?
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid has a molecular weight of 221.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid is sourced from PubChem (CID 40642510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).