(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid

C12H16N2O4S — CID 104965710

IUPAC(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C12H16N2O4S/c1-7(15)10(11(16)17)14-12(18)13-8-4-3-5-9(6-8)19-2/h3-7,10,15H,1-2H3,(H,16,17)(H2,13,14,18)/t7-,10+/m1/s1
InChIKeyGIORCVHDEYNZNY-XCBNKYQSSA-N
MW284.34 g/mol
LogP1.36
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid (PubChem CID 104965710) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
PubChem CID104965710
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
SMILESCSc1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1
InChIInChI=1S/C12H16N2O4S/c1-7(15)10(11(16)17)14-12(18)13-8-4-3-5-9(6-8)19-2/h3-7,10,15H,1-2H3,(H,16,17)(H2,13,14,18)/t7-,10+/m1/s1
InChIKeyGIORCVHDEYNZNY-XCBNKYQSSA-N
XLogP1.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
(2S)-2-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 107565890
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
1-(2-hydroxy-1-phenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 72688100
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid (CID 104965710) is (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid is CSc1cccc(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
The InChIKey is GIORCVHDEYNZNY-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-7(15)10(11(16)17)14-12(18)13-8-4-3-5-9(6-8)19-2/h3-7,10,15H,1-2H3,(H,16,17)(H2,13,14,18)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid has a molecular weight of 284.34 g/mol, XLogP of 1.36, 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-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 104965710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).