3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid

C13H20N2O3S — CID 55157306

IUPAC3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
SMILESCc1ncc(CN(C)C(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-9-14-7-10(19-9)8-15(4)11(16)5-13(2,3)6-12(17)18/h7H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyJZWKCTXNFIQDHO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.30
Rot. Bonds6

About 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid

3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid (PubChem CID 55157306) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
PubChem CID55157306
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
SMILESCc1ncc(CN(C)C(=O)CC(C)(C)CC(=O)O)s1
InChIInChI=1S/C13H20N2O3S/c1-9-14-7-10(19-9)8-15(4)11(16)5-13(2,3)6-12(17)18/h7H,5-6,8H2,1-4H3,(H,17,18)
InChIKeyJZWKCTXNFIQDHO-UHFFFAOYSA-N
XLogP2.30
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4,4-Dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 166289547
(2S)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
CID 70076569
(2R)-2-amino-3-methyl-5-[methyl(1,3-thiazol-5-ylmethyl)amino]-5-oxopentanoic acid
CID 70077525
(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
3-Methyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]-5-oxopentanoic acid
CID 55155604
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 55165704
3,3-Dimethyl-5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid
CID 55260755
2,2-Diethyl-4-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-4-oxobutanoic acid
CID 60949643

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid (CID 55157306) is 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid is Cc1ncc(CN(C)C(=O)CC(C)(C)CC(=O)O)s1.
What is the InChIKey of 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
The InChIKey is JZWKCTXNFIQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-14-7-10(19-9)8-15(4)11(16)5-13(2,3)6-12(17)18/h7H,5-6,8H2,1-4H3,(H,17,18).
What are the key properties of 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid?
3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 55157306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).