3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

C14H22N2O4S — CID 80522296

IUPAC3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC(O)(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-13(2,10-5-4-6-21-10)8-15-12(19)16-9-14(3,20)7-11(17)18/h4-6,20H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUGUHSRMEKDAFJV-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.55
Rot. Bonds7

About 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid

3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 80522296) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
PubChem CID80522296
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC(O)(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O
InChIInChI=1S/C14H22N2O4S/c1-13(2,10-5-4-6-21-10)8-15-12(19)16-9-14(3,20)7-11(17)18/h4-6,20H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUGUHSRMEKDAFJV-UHFFFAOYSA-N
XLogP1.55
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (CID 80522296) is 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is CC(O)(CNC(=O)NCC(C)(C)c1cccs1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is UGUHSRMEKDAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-13(2,10-5-4-6-21-10)8-15-12(19)16-9-14(3,20)7-11(17)18/h4-6,20H,7-9H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80522296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).