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

C14H22N2O3S — CID 80527621

IUPAC3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-9(2)11(12(17)18)16-13(19)15-8-14(3,4)10-6-5-7-20-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyGEDSTBKFTNLTMJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.43
Rot. Bonds6

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

3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (PubChem CID 80527621) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
PubChem CID80527621
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
SMILESCC(C)C(NC(=O)NCC(C)(C)c1cccs1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-9(2)11(12(17)18)16-13(19)15-8-14(3,4)10-6-5-7-20-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyGEDSTBKFTNLTMJ-UHFFFAOYSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 663465
CID 663465
CID 664365
CID 664365
CID 5389745
CID 5389745
CID 122180363
CID 122180363
CID 663481
CID 663481
CID 663927
CID 663927
CID 664318
CID 664318
CID 664979
CID 664979
CID 71915583
CID 71915583
CID 79264637
CID 79264637
CID 79789103
CID 79789103
CID 79789567
CID 79789567

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid (CID 80527621) is 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is CC(C)C(NC(=O)NCC(C)(C)c1cccs1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
The InChIKey is GEDSTBKFTNLTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-9(2)11(12(17)18)16-13(19)15-8-14(3,4)10-6-5-7-20-10/h5-7,9,11H,8H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid?
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).