3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid

C14H22N2O3S — CID 65264312

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

About 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 65264312) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID65264312
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC(C)(N)C(C)(C)C(=O)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C14H22N2O3S/c1-13(2,14(3,4)15)12(19)16-9(8-11(17)18)10-6-5-7-20-10/h5-7,9H,8,15H2,1-4H3,(H,16,19)(H,17,18)
InChIKeyPJLPXLYARVWVGR-UHFFFAOYSA-N
XLogP2.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
3-(5-hydroxypentanoylamino)-3-thiophen-2-ylpropanoic acid
CID 79198684
3-(carbamoylamino)-N-(3-methylbutan-2-yl)-3-thiophen-2-ylpropanamide
CID 47137941
(3S)-3-(carbamoylamino)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpropanamide
CID 94193166
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 65264312) is 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid is CC(C)(N)C(C)(C)C(=O)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is PJLPXLYARVWVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-13(2,14(3,4)15)12(19)16-9(8-11(17)18)10-6-5-7-20-10/h5-7,9H,8,15H2,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 65264312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).