5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid

C12H17N3O4S — CID 82009749

IUPAC5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(=O)Nc1nc(C(=O)NCC(C)CCC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(3-4-10(17)18)5-13-11(19)9-6-20-12(15-9)14-8(2)16/h6-7H,3-5H2,1-2H3,(H,13,19)(H,17,18)(H,14,15,16)
InChIKeyNLLXSCMNJLBQTK-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.33
Rot. Bonds7

About 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid

5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 82009749) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
PubChem CID82009749
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(=O)Nc1nc(C(=O)NCC(C)CCC(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(3-4-10(17)18)5-13-11(19)9-6-20-12(15-9)14-8(2)16/h6-7H,3-5H2,1-2H3,(H,13,19)(H,17,18)(H,14,15,16)
InChIKeyNLLXSCMNJLBQTK-UHFFFAOYSA-N
XLogP1.33
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 82684188
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
5-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 82014725
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243283
3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 82033235
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
2-acetamido-N-[(2R)-3-methyl-2-pyrrolidin-1-ylbutyl]-1,3-thiazole-4-carboxamide
CID 95158420
5-[(6-bromopyridine-2-carbonyl)amino]-4-methylpentanoic acid
CID 114037558
2-acetamido-N-(2-methylprop-2-enyl)-1,3-thiazole-4-carboxamide
CID 114618458
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
2-acetamido-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 39038795
N-(2-methylpropyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948150

Frequently Asked Questions

What is the IUPAC name of 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid (CID 82009749) is 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid is CC(=O)Nc1nc(C(=O)NCC(C)CCC(=O)O)cs1.
What is the InChIKey of 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is NLLXSCMNJLBQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(3-4-10(17)18)5-13-11(19)9-6-20-12(15-9)14-8(2)16/h6-7H,3-5H2,1-2H3,(H,13,19)(H,17,18)(H,14,15,16).
What are the key properties of 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid?
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82009749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).