2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid

C14H22N2O3S — CID 60949643

IUPAC2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1cnc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-12(17)16(4)9-11-8-15-10(3)20-11/h8H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyXXFXMDNTOJSBFL-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.69
Rot. Bonds7

About 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid

2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 60949643) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID60949643
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(C)Cc1cnc(C)s1)C(=O)O
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-12(17)16(4)9-11-8-15-10(3)20-11/h8H,5-7,9H2,1-4H3,(H,18,19)
InChIKeyXXFXMDNTOJSBFL-UHFFFAOYSA-N
XLogP2.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2,2-trimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 121446729
N,2,2,3,3-pentamethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 122143739
2-((5S)-2-(2-(1-(tert-butoxycarbonyl)piperidin-4-yl)thiazol-5-yl)-3-(3,3-dimethylbutyl)-4-oxothiazolidin-5-yl)acetic acid
CID 57774368
2-[3-(3,3-Dimethylbutyl)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazol-5-yl]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 76601989
CID 87412552
CID 87412552
(2S)-4-[methyl(1,3-thiazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 89929961
(2R)-2-(2-hydroxyethyl)-4-[methyl(1,3-thiazol-5-ylmethyl)amino]-4-oxobutanoic acid
CID 89929963
6-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-6-oxohexanoic acid
CID 54875978
2-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 54875988
5-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 54876002
4-[(2-Methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid
CID 55144831
2-[1-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]acetic acid
CID 55145023

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid (CID 60949643) is 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(C)Cc1cnc(C)s1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is XXFXMDNTOJSBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-14(6-2,13(18)19)7-12(17)16(4)9-11-8-15-10(3)20-11/h8H,5-7,9H2,1-4H3,(H,18,19).
What are the key properties of 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid?
2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 60949643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).