3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid

C12H18N2O3S — CID 62934592

IUPAC3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
SMILESCc1csc(CNC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-8-7-18-10(14-8)6-13-9(15)4-12(2,3)5-11(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyBUQBEWCQULMYAR-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.96
Rot. Bonds6

About 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid

3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid (PubChem CID 62934592) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
PubChem CID62934592
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
SMILESCc1csc(CNC(=O)CC(C)(C)CC(=O)O)n1
InChIInChI=1S/C12H18N2O3S/c1-8-7-18-10(14-8)6-13-9(15)4-12(2,3)5-11(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyBUQBEWCQULMYAR-UHFFFAOYSA-N
XLogP1.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]butanoic acid
CID 64700096
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
CID 106707202
N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
2-[carboxymethyl-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]amino]acetic acid
CID 63644619
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924252
5-[(5-ethyl-1,3-thiazol-2-yl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703175
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 61044456

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid (CID 62934592) is 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid is Cc1csc(CNC(=O)CC(C)(C)CC(=O)O)n1.
What is the InChIKey of 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid?
The InChIKey is BUQBEWCQULMYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-7-18-10(14-8)6-13-9(15)4-12(2,3)5-11(16)17/h7H,4-6H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62934592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).