3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid

C12H19NO2S — CID 43727724

IUPAC3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESCC(C)C(C)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-8(2)9(3)13-10(7-12(14)15)11-5-4-6-16-11/h4-6,8-10,13H,7H2,1-3H3,(H,14,15)
InChIKeyJCPZTFZSUXTZKC-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.90
Rot. Bonds6

About 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid

3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43727724) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43727724
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESCC(C)C(C)NC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H19NO2S/c1-8(2)9(3)13-10(7-12(14)15)11-5-4-6-16-11/h4-6,8-10,13H,7H2,1-3H3,(H,14,15)
InChIKeyJCPZTFZSUXTZKC-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
3-thiophen-2-yl-3-(1-thiophen-3-ylethylamino)propanoic acid
CID 62090331
3-[1-(5-methylthiophen-2-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727716
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
3-[1-(1,3-thiazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 113486874
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
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
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid (CID 43727724) is 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid is CC(C)C(C)NC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is JCPZTFZSUXTZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-8(2)9(3)13-10(7-12(14)15)11-5-4-6-16-11/h4-6,8-10,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid?
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 241.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).