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

C18H21N3O3S — CID 122100507

IUPAC2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCc1nc(-c2cccc(NC(=O)CN(C3CC3)C(C)C(=O)O)c2)cs1
InChIInChI=1S/C18H21N3O3S/c1-11(18(23)24)21(15-6-7-15)9-17(22)20-14-5-3-4-13(8-14)16-10-25-12(2)19-16/h3-5,8,10-11,15H,6-7,9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyRIUBRTYLCYVWJQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.99
Rot. Bonds7

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

2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100507) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid
PubChem CID122100507
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCc1nc(-c2cccc(NC(=O)CN(C3CC3)C(C)C(=O)O)c2)cs1
InChIInChI=1S/C18H21N3O3S/c1-11(18(23)24)21(15-6-7-15)9-17(22)20-14-5-3-4-13(8-14)16-10-25-12(2)19-16/h3-5,8,10-11,15H,6-7,9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyRIUBRTYLCYVWJQ-UHFFFAOYSA-N
XLogP2.99
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid with MolForge

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Related Compounds

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2-[butyl(ethyl)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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2-[methyl-(4-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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2-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941008
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2-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
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2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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(1S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]cyclohex-3-ene-1-carboxamide
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2-(3-methylpiperidin-1-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
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N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
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5-bromo-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pentanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid (CID 122100507) is 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid is Cc1nc(-c2cccc(NC(=O)CN(C3CC3)C(C)C(=O)O)c2)cs1.
What is the InChIKey of 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is RIUBRTYLCYVWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-11(18(23)24)21(15-6-7-15)9-17(22)20-14-5-3-4-13(8-14)16-10-25-12(2)19-16/h3-5,8,10-11,15H,6-7,9H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 359.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).