methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate

C16H19NO7S — CID 59487537

IUPACmethyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
SMILESCCOC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)OC)NC(C)=O
InChIInChI=1S/C16H19NO7S/c1-4-23-15(20)12(17-10(2)18)9-25-16(21)24-13-8-6-5-7-11(13)14(19)22-3/h5-8,12H,4,9H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyWSRSRZUGJXELPO-GFCCVEGCSA-N
MW369.40 g/mol
LogP1.77
Rot. Bonds7

About methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate

methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate (PubChem CID 59487537) has the molecular formula C16H19NO7S and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
PubChem CID59487537
Molecular FormulaC16H19NO7S
Molecular Weight369.40 g/mol
Exact Mass369.09
IUPAC Namemethyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
SMILESCCOC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)OC)NC(C)=O
InChIInChI=1S/C16H19NO7S/c1-4-23-15(20)12(17-10(2)18)9-25-16(21)24-13-8-6-5-7-11(13)14(19)22-3/h5-8,12H,4,9H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyWSRSRZUGJXELPO-GFCCVEGCSA-N
XLogP1.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
methyl 2-[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxy-5-(2,4-difluorophenyl)benzoate
CID 59487661
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
tert-butyl 2-(2-acetamido-3-hydroxypropyl)sulfanylcarbonyloxybenzoate
CID 123155824
methyl 2-butanoyloxybenzoate
CID 836876
(2S)-2-acetamido-3-[4-(2,4-difluorophenyl)-2-ethoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 88535693
2-acetamido-3-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylsulfanylpropanoic acid
CID 76518308

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The IUPAC name of methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate (CID 59487537) is methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate.
What is the SMILES notation for methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The canonical SMILES for methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate is CCOC(=O)[C@@H](CSC(=O)Oc1ccccc1C(=O)OC)NC(C)=O.
What is the InChIKey of methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate?
The InChIKey is WSRSRZUGJXELPO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19NO7S/c1-4-23-15(20)12(17-10(2)18)9-25-16(21)24-13-8-6-5-7-11(13)14(19)22-3/h5-8,12H,4,9H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate?
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate has a molecular weight of 369.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate is sourced from PubChem (CID 59487537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).