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

C9H12N2O3S — CID 62676725

IUPAC2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCc1ncsc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)3-10-8(12)7-6(2)11-4-15-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyQLPCXKBMLBRTAK-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.90
Rot. Bonds4

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

2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (PubChem CID 62676725) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
PubChem CID62676725
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
SMILESCc1ncsc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-5(9(13)14)3-10-8(12)7-6(2)11-4-15-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyQLPCXKBMLBRTAK-UHFFFAOYSA-N
XLogP0.90
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65215342
3-methyl-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 81064431
N-(3-amino-2-hydroxy-3-oxopropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107260883
2-benzyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119234033
N-(2-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 81482463
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
4-methyl-N-(2-methylprop-2-enyl)-1,3-thiazole-5-carboxamide
CID 114618761
N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
N-(2-amino-2-ethylbutyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119639748
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 66168769
N-(2-amino-2-sulfanylideneethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 61126703
N-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 126987991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid (CID 62676725) is 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is Cc1ncsc1C(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
The InChIKey is QLPCXKBMLBRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-5(9(13)14)3-10-8(12)7-6(2)11-4-15-7/h4-5H,3H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid?
2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid has a molecular weight of 228.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 62676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).