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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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).