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

C16H18N2O4S — CID 104770737

IUPAC2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1nc(C)cs1
InChIInChI=1S/C16H18N2O4S/c1-3-18(13(15(19)20)14-17-11(2)10-23-14)16(21)22-9-12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,19,20)
InChIKeyQZTNWGFFGYYSQI-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.24
Rot. Bonds6

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

2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid (PubChem CID 104770737) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
PubChem CID104770737
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
SMILESCCN(C(=O)OCc1ccccc1)C(C(=O)O)c1nc(C)cs1
InChIInChI=1S/C16H18N2O4S/c1-3-18(13(15(19)20)14-17-11(2)10-23-14)16(21)22-9-12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,19,20)
InChIKeyQZTNWGFFGYYSQI-UHFFFAOYSA-N
XLogP3.24
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-3-methylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103714181
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(6-methoxy-3-pyridinyl)acetic acid
CID 104985036
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
2-(2-tert-butyl-1,3-thiazol-4-yl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 104862946
2,4-bis(4-methyl-1,3-thiazol-2-yl)-1,5-bis(4-phenylmethoxyphenyl)pentan-3-one
CID 174437051
2-(3-cyclopropylphenyl)-2-[ethyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103740479
2-[phenylmethoxycarbonyl(phosphonomethyl)amino]butanoic acid;dihydrochloride
CID 70582118
2-[cyclopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid
CID 104770752
2-[ethyl(phenylmethoxycarbonyl)amino]-5-methylsulfanylpentanoic acid
CID 103089388
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 104862961
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
benzyl-[(1S,2S)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]carbamic acid
CID 66716649

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid?
The IUPAC name of 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid (CID 104770737) is 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid.
What is the SMILES notation for 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid?
The canonical SMILES for 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid is CCN(C(=O)OCc1ccccc1)C(C(=O)O)c1nc(C)cs1.
What is the InChIKey of 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid?
The InChIKey is QZTNWGFFGYYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-18(13(15(19)20)14-17-11(2)10-23-14)16(21)22-9-12-7-5-4-6-8-12/h4-8,10,13H,3,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid?
2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid has a molecular weight of 334.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(phenylmethoxycarbonyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)acetic acid is sourced from PubChem (CID 104770737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).