2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

C17H18N2O4S — CID 104862961

IUPAC2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCc1nc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cs1
InChIInChI=1S/C17H18N2O4S/c1-11-18-14(10-24-11)15(16(20)21)19(13-7-8-13)17(22)23-9-12-5-3-2-4-6-12/h2-6,10,13,15H,7-9H2,1H3,(H,20,21)
InChIKeyUGLFKURGPVKTQC-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.38
Rot. Bonds6

About 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 104862961) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
PubChem CID104862961
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCc1nc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cs1
InChIInChI=1S/C17H18N2O4S/c1-11-18-14(10-24-11)15(16(20)21)19(13-7-8-13)17(22)23-9-12-5-3-2-4-6-12/h2-6,10,13,15H,7-9H2,1H3,(H,20,21)
InChIKeyUGLFKURGPVKTQC-UHFFFAOYSA-N
XLogP3.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-methylphenyl)-2-[cyclopropyl(phenylmethoxycarbonyl)amino]acetic acid
CID 105402000
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104862946
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770752
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770737
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]-N-piperidin-4-ylcarbamate
CID 66798661
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(2,6-dimethylphenyl)acetic acid
CID 103857654
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid
CID 68577473

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (CID 104862961) is 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is Cc1nc(C(C(=O)O)N(C(=O)OCc2ccccc2)C2CC2)cs1.
What is the InChIKey of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is UGLFKURGPVKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11-18-14(10-24-11)15(16(20)21)19(13-7-8-13)17(22)23-9-12-5-3-2-4-6-12/h2-6,10,13,15H,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 346.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 104862961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).