(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid

C12H17NO4S2 — CID 90645552

IUPAC(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-7(14)10(12(16)17)13-11(15)9(5-18)4-8-2-3-19-6-8/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,13,15)(H,16,17)/t7-,9?,10+/m1/s1
InChIKeyWHFDDNQNFTUOGJ-ZVNPMWNISA-N
MW303.40 g/mol
LogP0.79
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid (PubChem CID 90645552) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid
PubChem CID90645552
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIInChI=1S/C12H17NO4S2/c1-7(14)10(12(16)17)13-11(15)9(5-18)4-8-2-3-19-6-8/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,13,15)(H,16,17)/t7-,9?,10+/m1/s1
InChIKeyWHFDDNQNFTUOGJ-ZVNPMWNISA-N
XLogP0.79
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid (CID 90645552) is (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid?
The InChIKey is WHFDDNQNFTUOGJ-ZVNPMWNISA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-7(14)10(12(16)17)13-11(15)9(5-18)4-8-2-3-19-6-8/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,13,15)(H,16,17)/t7-,9?,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid has a molecular weight of 303.40 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 90645552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).