2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid

C13H19NO3S — CID 82821603

IUPAC2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-12(2,9-6-5-7-18-9)8-14-10(15)13(3,4)11(16)17/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyUUOJZCOYZGKDPD-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.25
Rot. Bonds5

About 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid

2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid (PubChem CID 82821603) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
PubChem CID82821603
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccs1
InChIInChI=1S/C13H19NO3S/c1-12(2,9-6-5-7-18-9)8-14-10(15)13(3,4)11(16)17/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyUUOJZCOYZGKDPD-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160
4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
2-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527697
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
CID 80528287
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropanoyl)amino]propanoic acid
CID 119249396
3-methyl-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]butanoic acid
CID 80527621
2-methyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 80526378
2-carbamothioyl-2-ethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 80527462
N-(2-methyl-2-thiophen-2-ylpropyl)-N'-(2,2,2-trifluoroethyl)propanediamide
CID 75451079
2-cyano-N-(2-methyl-2-thiophen-2-ylpropyl)-2-propylpentanamide
CID 80526849
1-ethyl-1-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)urea
CID 115627643
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid (CID 82821603) is 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCC(C)(C)c1cccs1.
What is the InChIKey of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid?
The InChIKey is UUOJZCOYZGKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-12(2,9-6-5-7-18-9)8-14-10(15)13(3,4)11(16)17/h5-7H,8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 82821603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).