2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid

C13H19NO3S — CID 70791155

IUPAC2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCCc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-13(2,3)14(11(15)12(16)17)8-4-6-10-7-5-9-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,17)
InChIKeyYYQOHFRIUMXNNW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.39
Rot. Bonds4

About 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid

2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid (PubChem CID 70791155) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
PubChem CID70791155
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(CCCc1cccs1)C(=O)C(=O)O
InChIInChI=1S/C13H19NO3S/c1-13(2,3)14(11(15)12(16)17)8-4-6-10-7-5-9-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,17)
InChIKeyYYQOHFRIUMXNNW-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-thiophen-2-ylpentanoic acid
CID 10846225
2-[ethyl(4-thiophen-2-ylbutanoyl)amino]-2-methylpropanoic acid
CID 55123769
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
1-(4-methylcyclohexyl)-4-thiophen-2-ylbutan-1-one
CID 105104895
2-methyl-6-thiophen-2-ylhexan-2-ol
CID 96656971
2-[methyl(2-thiophen-2-ylethyl)amino]cyclobutane-1-carboxylic acid
CID 80996502
4-[methyl(2-thiophen-2-ylethyl)amino]cyclohexane-1-carboxylic acid
CID 115149148
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992646
2,2-dimethyl-4-[methyl(thiophen-2-ylmethyl)amino]butanoic acid
CID 65247891
N,N-dimethyl-4-thiophen-2-ylbutan-1-amine
CID 67930635
2-[carboxymethyl(2-thiophen-2-ylethyl)amino]acetic acid
CID 63775158
2-methyl-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]butanoic acid
CID 79485922

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid (CID 70791155) is 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid is CC(C)(C)N(CCCc1cccs1)C(=O)C(=O)O.
What is the InChIKey of 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid?
The InChIKey is YYQOHFRIUMXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)14(11(15)12(16)17)8-4-6-10-7-5-9-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid?
2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid has a molecular weight of 269.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(3-thiophen-2-ylpropyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 70791155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).