(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid

C11H15NO4S2 — CID 90645551

IUPAC(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C(CS)Cc1ccsc1
InChIInChI=1S/C11H15NO4S2/c13-4-9(11(15)16)12-10(14)8(5-17)3-7-1-2-18-6-7/h1-2,6,8-9,13,17H,3-5H2,(H,12,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyPVVSZRZBRAMYSJ-GKAPJAKFSA-N
MW289.38 g/mol
LogP0.40
Rot. Bonds7

About (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid (PubChem CID 90645551) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
PubChem CID90645551
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
SMILESO=C(N[C@@H](CO)C(=O)O)C(CS)Cc1ccsc1
InChIInChI=1S/C11H15NO4S2/c13-4-9(11(15)16)12-10(14)8(5-17)3-7-1-2-18-6-7/h1-2,6,8-9,13,17H,3-5H2,(H,12,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyPVVSZRZBRAMYSJ-GKAPJAKFSA-N
XLogP0.40
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
CID 18793946
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18256456
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 145457308
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 100916577
(2S)-2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 54263811
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18743464
(2S)-3-(1,3-benzothiazol-2-yl)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 139677512
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 22659561
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 22657360

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid (CID 90645551) is (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid is O=C(N[C@@H](CO)C(=O)O)C(CS)Cc1ccsc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
The InChIKey is PVVSZRZBRAMYSJ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H15NO4S2/c13-4-9(11(15)16)12-10(14)8(5-17)3-7-1-2-18-6-7/h1-2,6,8-9,13,17H,3-5H2,(H,12,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 90645551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).