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

C12H17N3O4S — CID 62963975

IUPAC3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)NC(=O)CC(C)CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(4-11(17)18)3-10(16)15-12(19)13-5-9-6-20-8(2)14-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H2,13,15,16,19)
InChIKeyMUGWLHLISDQNRQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.28
Rot. Bonds6

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

3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 62963975) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID62963975
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCc1nc(CNC(=O)NC(=O)CC(C)CC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(4-11(17)18)3-10(16)15-12(19)13-5-9-6-20-8(2)14-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H2,13,15,16,19)
InChIKeyMUGWLHLISDQNRQ-UHFFFAOYSA-N
XLogP1.28
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62933590
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
2-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]heptanoic acid
CID 65287409
5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-5-oxopentanoic acid
CID 61282819
1-[(2R)-2-(dimethylamino)propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 95134341
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
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
2-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]acetamide
CID 106041035
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 119347689
2-[2-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]phenyl]acetic acid
CID 62534041

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid (CID 62963975) is 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid is Cc1nc(CNC(=O)NC(=O)CC(C)CC(=O)O)cs1.
What is the InChIKey of 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is MUGWLHLISDQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(4-11(17)18)3-10(16)15-12(19)13-5-9-6-20-8(2)14-9/h6-7H,3-5H2,1-2H3,(H,17,18)(H2,13,15,16,19).
What are the key properties of 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid?
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 62963975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).