(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

C9H16N2O4S — CID 106430766

IUPAC(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-2-4-16-5-3-10-9(15)11-7(6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m1/s1
InChIKeyHBCHRZCMTHLQMW-SSDOTTSWSA-N
MW248.30 g/mol
LogP-0.35
Rot. Bonds8

About (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 106430766) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID106430766
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-2-4-16-5-3-10-9(15)11-7(6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m1/s1
InChIKeyHBCHRZCMTHLQMW-SSDOTTSWSA-N
XLogP-0.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430735
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430622
(2S)-3-hydroxy-2-(3-methylbutylcarbamoylamino)propanoic acid
CID 61185829
(2S)-2-(but-3-enylcarbamoylamino)-4-hydroxybutanoic acid
CID 107828972
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (CID 106430766) is (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is C=CCSCCNC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is HBCHRZCMTHLQMW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-2-4-16-5-3-10-9(15)11-7(6-12)8(13)14/h2,7,12H,1,3-6H2,(H,13,14)(H2,10,11,15)/t7-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106430766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).