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

C10H14N2O4S — CID 104965843

IUPAC(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-6(13)8(9(14)15)12-10(16)11-5-7-3-2-4-17-7/h2-4,6,8,13H,5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,8+/m1/s1
InChIKeySYXWKALGUDRKSP-SVRRBLITSA-N
MW258.30 g/mol
LogP0.38
Rot. Bonds5

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

(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 104965843) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID104965843
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCc1cccs1)C(=O)O
InChIInChI=1S/C10H14N2O4S/c1-6(13)8(9(14)15)12-10(16)11-5-7-3-2-4-17-7/h2-4,6,8,13H,5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,8+/m1/s1
InChIKeySYXWKALGUDRKSP-SVRRBLITSA-N
XLogP0.38
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171570
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
CID 663465
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
(2R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 80757322
(2R)-2-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)acetic acid
CID 61194297
1-[(2R)-1-methoxypropan-2-yl]-3-(thiophen-2-ylmethyl)urea
CID 94744411
1-(1-cyclopropylethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125498
2-methyl-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 80540659
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2S)-4-methoxy-4-oxo-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 63304895
(2R)-3-phenyl-2-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 26896563
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 104965843) is (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)NCc1cccs1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is SYXWKALGUDRKSP-SVRRBLITSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-6(13)8(9(14)15)12-10(16)11-5-7-3-2-4-17-7/h2-4,6,8,13H,5H2,1H3,(H,14,15)(H2,11,12,16)/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 0.38, 5 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-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104965843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).