3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid

C13H17NO4S — CID 43238728

IUPAC3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(15)12(13(17)18)14-11(16)7-8-19-10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyWZBXQAXREONBLC-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.12
Rot. Bonds7

About 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid

3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid (PubChem CID 43238728) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
PubChem CID43238728
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
SMILESCC(O)C(NC(=O)CCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-9(15)12(13(17)18)14-11(16)7-8-19-10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyWZBXQAXREONBLC-UHFFFAOYSA-N
XLogP1.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
N-[(2S)-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 94665540
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylsulfanylpropanamide
CID 79253088
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylpentanoic acid
CID 61172556
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
N-(1-hydroxybutan-2-yl)-3-phenylsulfanylpropanamide
CID 43390276
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid (CID 43238728) is 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid is CC(O)C(NC(=O)CCSc1ccccc1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
The InChIKey is WZBXQAXREONBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(15)12(13(17)18)14-11(16)7-8-19-10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid?
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 43238728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).