(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

C11H16N2O4S — CID 107828406

IUPAC(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CNC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-3-5-18-9(7)6-12-11(17)13-8(2-4-14)10(15)16/h3,5,8,14H,2,4,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m1/s1
InChIKeyKPOHEAQFILNZFL-MRVPVSSYSA-N
MW272.33 g/mol
LogP0.69
Rot. Bonds6

About (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid

(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (PubChem CID 107828406) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
PubChem CID107828406
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CNC(=O)N[C@H](CCO)C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-7-3-5-18-9(7)6-12-11(17)13-8(2-4-14)10(15)16/h3,5,8,14H,2,4,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m1/s1
InChIKeyKPOHEAQFILNZFL-MRVPVSSYSA-N
XLogP0.69
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107831006
(2R)-3,3-dimethyl-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid
CID 113353255
1-(5-methylhexan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 78880733
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 111454882
2-[(4-fluorophenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 61229882
(2R)-4-hydroxy-2-[(2-methylpyrimidin-4-yl)methylcarbamoylamino]butanoic acid
CID 107827257
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
2-[(3-methylthiophen-2-yl)methylcarbamoyl]butanoic acid
CID 115186004
(2R)-4-hydroxy-2-[(5-methyl-1,2-oxazol-3-yl)methylcarbamoylamino]butanoic acid
CID 107827226
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94206368
(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825520

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid (CID 107828406) is (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is Cc1ccsc1CNC(=O)N[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is KPOHEAQFILNZFL-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-3-5-18-9(7)6-12-11(17)13-8(2-4-14)10(15)16/h3,5,8,14H,2,4,6H2,1H3,(H,15,16)(H2,12,13,17)/t8-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid?
(2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107828406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).