(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid

C4H9NO3S — CID 87481343

IUPAC(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
SMILESN[C@](CO)(CS)C(=O)O
InChIInChI=1S/C4H9NO3S/c5-4(1-6,2-9)3(7)8/h6,9H,1-2,5H2,(H,7,8)/t4-/m1/s1
InChIKeyODFMPGDCXXZHHN-SCSAIBSYSA-N
MW151.19 g/mol
LogP-1.31
Rot. Bonds3

About (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid

(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid (PubChem CID 87481343) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
PubChem CID87481343
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Name(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
SMILESN[C@](CO)(CS)C(=O)O
InChIInChI=1S/C4H9NO3S/c5-4(1-6,2-9)3(7)8/h6,9H,1-2,5H2,(H,7,8)/t4-/m1/s1
InChIKeyODFMPGDCXXZHHN-SCSAIBSYSA-N
XLogP-1.31
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(sulfanylmethyl)pentanoic acid
CID 87814836
sodium;2-amino-2-(hydroxymethyl)butanoic acid;hydride
CID 174202899
(4S,5S)-2,5,7-triamino-2,7-bis(hydroxymethyl)-4-methyl-4-sulfanyloctanedioic acid
CID 142796497
(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
CID 46838904
2-amino-2-fluoro-3-hydroxypropanoic acid
CID 156746245
(2R)-2-[[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-2-amino-3-sulfanylpropanoic acid
CID 140987966
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
2-amino-2-(sulfanylmethyl)but-3-enoic acid
CID 175037122
(2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoic acid
CID 69029304
acetic acid;2-(hydroxymethyl)-2-(sulfanylmethyl)propane-1,3-diol
CID 173449668
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
2-amino-2-methylpropan-1-ol;carbonic acid
CID 21330274

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid (CID 87481343) is (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid is N[C@](CO)(CS)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid?
The InChIKey is ODFMPGDCXXZHHN-SCSAIBSYSA-N. The full InChI is InChI=1S/C4H9NO3S/c5-4(1-6,2-9)3(7)8/h6,9H,1-2,5H2,(H,7,8)/t4-/m1/s1.
What are the key properties of (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid?
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid has a molecular weight of 151.19 g/mol, XLogP of -1.31, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 87481343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).