(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid

C13H17NO4S — CID 127029408

IUPAC(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid
SMILESO=C(CCCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c15-10-5-3-9(4-6-10)8-11(13(17)18)14-12(16)2-1-7-19/h3-6,11,15,19H,1-2,7-8H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyDLMWKUDJVRHMLP-NSHDSACASA-N
MW283.35 g/mol
LogP1.21
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid (PubChem CID 127029408) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid
PubChem CID127029408
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid
SMILESO=C(CCCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c15-10-5-3-9(4-6-10)8-11(13(17)18)14-12(16)2-1-7-19/h3-6,11,15,19H,1-2,7-8H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyDLMWKUDJVRHMLP-NSHDSACASA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid (CID 127029408) is (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid is O=C(CCCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid?
The InChIKey is DLMWKUDJVRHMLP-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c15-10-5-3-9(4-6-10)8-11(13(17)18)14-12(16)2-1-7-19/h3-6,11,15,19H,1-2,7-8H2,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-(4-sulfanylbutanoylamino)propanoic acid is sourced from PubChem (CID 127029408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).