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

C13H19N3O4S — CID 62933590

IUPAC3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)NC(=O)CC(C)(C)CC(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)6-14-12(20)16-10(17)4-13(2,3)5-11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyXRJMDPOMDIJLFI-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.67
Rot. Bonds6

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

3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 62933590) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID62933590
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)NC(=O)CC(C)(C)CC(=O)O)cs1
InChIInChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)6-14-12(20)16-10(17)4-13(2,3)5-11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyXRJMDPOMDIJLFI-UHFFFAOYSA-N
XLogP1.67
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 106035468
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
1-butyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 47237480
3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
CID 62934592
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
3-(tert-butylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 61283822
2-[2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534041
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid (CID 62933590) is 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid is Cc1nc(CNC(=O)NC(=O)CC(C)(C)CC(=O)O)cs1.
What is the InChIKey of 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is XRJMDPOMDIJLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-15-9(7-21-8)6-14-12(20)16-10(17)4-13(2,3)5-11(18)19/h7H,4-6H2,1-3H3,(H,18,19)(H2,14,16,17,20).
What are the key properties of 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62933590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).