2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid

C12H14N2O5S — CID 104569386

IUPAC2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c1-19-12(18)14-9-4-2-8(3-5-9)13-10(15)6-20-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyOYCMGMIEXUKEGE-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.62
Rot. Bonds6

About 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569386) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569386
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c1-19-12(18)14-9-4-2-8(3-5-9)13-10(15)6-20-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyOYCMGMIEXUKEGE-UHFFFAOYSA-N
XLogP1.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
2-[2-[[6-(2-methoxyethoxy)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569275
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
2-[2-oxo-2-(thiophen-3-ylamino)ethyl]sulfanylacetic acid
CID 104570094
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid (CID 104569386) is 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid is COC(=O)Nc1ccc(NC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OYCMGMIEXUKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-19-12(18)14-9-4-2-8(3-5-9)13-10(15)6-20-7-11(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 298.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).