(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid

C9H12N2O4S — CID 104966382

IUPAC(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-5(12)7(8(13)14)11-9(15)10-6-2-3-16-4-6/h2-5,7,12H,1H3,(H,13,14)(H2,10,11,15)/t5-,7+/m1/s1
InChIKeyKNSLFROYDJSOQC-VDTYLAMSSA-N
MW244.27 g/mol
LogP0.70
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid (PubChem CID 104966382) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
PubChem CID104966382
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Nc1ccsc1)C(=O)O
InChIInChI=1S/C9H12N2O4S/c1-5(12)7(8(13)14)11-9(15)10-6-2-3-16-4-6/h2-5,7,12H,1H3,(H,13,14)(H2,10,11,15)/t5-,7+/m1/s1
InChIKeyKNSLFROYDJSOQC-VDTYLAMSSA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid (CID 104966382) is (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)Nc1ccsc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
The InChIKey is KNSLFROYDJSOQC-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-5(12)7(8(13)14)11-9(15)10-6-2-3-16-4-6/h2-5,7,12H,1H3,(H,13,14)(H2,10,11,15)/t5-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(thiophen-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).