2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid

C9H13N3O4S — CID 81078004

IUPAC2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1sc(N)nc1C)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-4-6(17-9(10)11-4)7(13)12-5(3-16-2)8(14)15/h5H,3H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyWIWPMBKJWQOJEZ-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.14
Rot. Bonds5

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

2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid (PubChem CID 81078004) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
PubChem CID81078004
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)c1sc(N)nc1C)C(=O)O
InChIInChI=1S/C9H13N3O4S/c1-4-6(17-9(10)11-4)7(13)12-5(3-16-2)8(14)15/h5H,3H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15)
InChIKeyWIWPMBKJWQOJEZ-UHFFFAOYSA-N
XLogP-0.14
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
CID 81076692
(2S,3S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylpentanoic acid
CID 55116101
methyl (2S)-2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoate
CID 62792031
2-amino-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45058673
2-amino-N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79249595
(2S)-3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-hydroxypropanoic acid
CID 107835738
5-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 82845398
2-amino-N-(dicyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62792433
4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-hydroxybutanoic acid
CID 107836028
2-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55115011
3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 64702479
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 43630699

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid (CID 81078004) is 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid is COCC(NC(=O)c1sc(N)nc1C)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid?
The InChIKey is WIWPMBKJWQOJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-4-6(17-9(10)11-4)7(13)12-5(3-16-2)8(14)15/h5H,3H2,1-2H3,(H2,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid?
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid has a molecular weight of 259.29 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).