2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid

C14H19NO5S — CID 104569624

IUPAC2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccccc1CN(CCO)C(=O)CSCC(=O)O
InChIInChI=1S/C14H19NO5S/c1-20-12-5-3-2-4-11(12)8-15(6-7-16)13(17)9-21-10-14(18)19/h2-5,16H,6-10H2,1H3,(H,18,19)
InChIKeyRYWCQDKNTKIWLC-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.83
Rot. Bonds9

About 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569624) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569624
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccccc1CN(CCO)C(=O)CSCC(=O)O
InChIInChI=1S/C14H19NO5S/c1-20-12-5-3-2-4-11(12)8-15(6-7-16)13(17)9-21-10-14(18)19/h2-5,16H,6-10H2,1H3,(H,18,19)
InChIKeyRYWCQDKNTKIWLC-UHFFFAOYSA-N
XLogP0.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 54875800
ethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 64593009
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950154
2-(tert-butylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 78960889
2-hydroxyethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 79345926
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 54875824
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60952867
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79279066
N-(2-hydroxyethyl)-2-indol-1-yl-N-[(2-methoxyphenyl)methyl]acetamide
CID 110907472
2-amino-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 54874200
2,2,2-trifluoroethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 61067842
2-(butan-2-ylamino)-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 60952866

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104569624) is 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid is COc1ccccc1CN(CCO)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RYWCQDKNTKIWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-12-5-3-2-4-11(12)8-15(6-7-16)13(17)9-21-10-14(18)19/h2-5,16H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxyethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).