2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid

C16H18N2O3S — CID 122111519

IUPAC2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
SMILESCc1nc(-c2ccc(C(=O)N(C)CC(C)C(=O)O)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-10(16(20)21)8-18(3)15(19)13-6-4-12(5-7-13)14-9-22-11(2)17-14/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyVOSBEIDETFUNEO-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.91
Rot. Bonds5

About 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid

2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid (PubChem CID 122111519) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
PubChem CID122111519
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
SMILESCc1nc(-c2ccc(C(=O)N(C)CC(C)C(=O)O)cc2)cs1
InChIInChI=1S/C16H18N2O3S/c1-10(16(20)21)8-18(3)15(19)13-6-4-12(5-7-13)14-9-22-11(2)17-14/h4-7,9-10H,8H2,1-3H3,(H,20,21)
InChIKeyVOSBEIDETFUNEO-UHFFFAOYSA-N
XLogP2.91
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
(2S)-2-methyl-3-[methyl-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 97324502
2-methyl-3-[methyl-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 55008249
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
2-methyl-3-[methyl-(2-methyl-6-phenylpyridine-3-carbonyl)amino]propanoic acid
CID 120524243
N-hydroxy-4-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 167927329
N-(1-hydroxypropan-2-yl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)benzamide
CID 109388507
(2S)-3-[cyclopropyl-[5-(2-methyl-1,3-thiazol-4-yl)furan-3-carbonyl]amino]-2-methylpropanoic acid
CID 99851791
2-methyl-3-[methyl-[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120524228
2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)-propan-2-ylamino]propanoic acid
CID 82310044
2-methyl-N-[1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 42936679

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid (CID 122111519) is 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid is Cc1nc(-c2ccc(C(=O)N(C)CC(C)C(=O)O)cc2)cs1.
What is the InChIKey of 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid?
The InChIKey is VOSBEIDETFUNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10(16(20)21)8-18(3)15(19)13-6-4-12(5-7-13)14-9-22-11(2)17-14/h4-7,9-10H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid?
2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[4-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 122111519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).