2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

C12H18N2O4S — CID 107838979

IUPAC2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCC(O)C(=O)O)s1
InChIInChI=1S/C12H18N2O4S/c1-7-3-4-10(19-7)8(2)14-12(18)13-6-5-9(15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyOGYONRRHQKNSBP-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.25
Rot. Bonds6

About 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 107838979) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID107838979
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccc(C(C)NC(=O)NCCC(O)C(=O)O)s1
InChIInChI=1S/C12H18N2O4S/c1-7-3-4-10(19-7)8(2)14-12(18)13-6-5-9(15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyOGYONRRHQKNSBP-UHFFFAOYSA-N
XLogP1.25
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840169
2-hydroxy-4-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]butanoic acid
CID 107840168
3-methyl-2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 65223596
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
(2S)-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 54953706
(2S,3S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]pentanoic acid
CID 61475897
(2S)-2-hydroxy-4-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 107839041
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 94576074
(2S)-3,3-dimethyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61476029
1-[(4-bromophenyl)methyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86896043
3-[1-(5-methylthiophen-2-yl)ethylamino]-N-propan-2-ylpropanamide
CID 55098145

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 107838979) is 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is Cc1ccc(C(C)NC(=O)NCCC(O)C(=O)O)s1.
What is the InChIKey of 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is OGYONRRHQKNSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-7-3-4-10(19-7)8(2)14-12(18)13-6-5-9(15)11(16)17/h3-4,8-9,15H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 107838979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).