ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate

C19H21NO4S — CID 57360885

IUPACethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-18(21)17(14-25-16-11-7-4-8-12-16)20-19(22)24-13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,20,22)
InChIKeyBMXQPIYHLKCTAQ-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.64
Rot. Bonds8

About ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate

ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate (PubChem CID 57360885) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
PubChem CID57360885
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
SMILESCCOC(=O)C(CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-18(21)17(14-25-16-11-7-4-8-12-16)20-19(22)24-13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,20,22)
InChIKeyBMXQPIYHLKCTAQ-UHFFFAOYSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
benzyl N-[(2R,3R)-3-hydroxy-1-phenylsulfanyl-4-trimethylsilylbutan-2-yl]carbamate
CID 125377098
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate (CID 57360885) is ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The canonical SMILES for ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate is CCOC(=O)C(CSc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
The InChIKey is BMXQPIYHLKCTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-2-23-18(21)17(14-25-16-11-7-4-8-12-16)20-19(22)24-13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,20,22).
What are the key properties of ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate?
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate has a molecular weight of 359.45 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate is sourced from PubChem (CID 57360885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).