2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid

C13H20N2O4S — CID 66177213

IUPAC2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
SMILESCC(C)C(NC(=O)NCC(C)(O)C(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O4S/c1-8(2)10(9-5-4-6-20-9)15-12(18)14-7-13(3,19)11(16)17/h4-6,8,10,19H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyYNPSQWLPDWTIRP-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.58
Rot. Bonds6

About 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid

2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid (PubChem CID 66177213) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
PubChem CID66177213
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid
SMILESCC(C)C(NC(=O)NCC(C)(O)C(=O)O)c1cccs1
InChIInChI=1S/C13H20N2O4S/c1-8(2)10(9-5-4-6-20-9)15-12(18)14-7-13(3,19)11(16)17/h4-6,8,10,19H,7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyYNPSQWLPDWTIRP-UHFFFAOYSA-N
XLogP1.58
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-hydroxy-2-methyl-3-(1-thiophen-2-ylethylamino)propanoic acid
CID 104643956
methyl 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 113436506
2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
2-chloro-N-[(2-methyl-1-thiophen-2-ylpropyl)carbamoyl]acetamide
CID 54968395
2-[(2-methylpropan-2-yl)oxy]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 112604514
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)-2-phenylpropanamide
CID 62487540
3-[4-(furan-2-yl)butan-2-ylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177641
2-bromo-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 63681207
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
3-(butan-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173440
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid (CID 66177213) is 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid is CC(C)C(NC(=O)NCC(C)(O)C(=O)O)c1cccs1.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid?
The InChIKey is YNPSQWLPDWTIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-8(2)10(9-5-4-6-20-9)15-12(18)14-7-13(3,19)11(16)17/h4-6,8,10,19H,7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid?
2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(2-methyl-1-thiophen-2-ylpropyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 66177213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).