ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate

C17H23NO9S — CID 146335870

IUPACethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(COC(=O)CCS(=O)(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO9S/c1-3-25-16(20)14(12-26-15(19)9-10-28(22,23)24-2)18-17(21)27-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21)
InChIKeyQGHXBDBSXOYKEQ-UHFFFAOYSA-N
MW417.44 g/mol
LogP0.75
Rot. Bonds11

About ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate

ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 146335870) has the molecular formula C17H23NO9S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID146335870
Molecular FormulaC17H23NO9S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Nameethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(COC(=O)CCS(=O)(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO9S/c1-3-25-16(20)14(12-26-15(19)9-10-28(22,23)24-2)18-17(21)27-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21)
InChIKeyQGHXBDBSXOYKEQ-UHFFFAOYSA-N
XLogP0.75
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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
[3-(ethoxyamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl] hexadecanoate
CID 139769195
[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
CID 146336210
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate (CID 146335870) is ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate is CCOC(=O)C(COC(=O)CCS(=O)(=O)OC)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is QGHXBDBSXOYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO9S/c1-3-25-16(20)14(12-26-15(19)9-10-28(22,23)24-2)18-17(21)27-11-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,18,21).
What are the key properties of ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate?
ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 417.44 g/mol, XLogP of 0.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 146335870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).