(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate

C16H21N2O8- — CID 131725923

IUPAC(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate
SMILESCCOC(=O)Oc1ccc(C[C@](C)(NN)C(=O)[O-])cc1OC(=O)OCC
InChIInChI=1S/C16H22N2O8/c1-4-23-14(21)25-11-7-6-10(9-16(3,18-17)13(19)20)8-12(11)26-15(22)24-5-2/h6-8,18H,4-5,9,17H2,1-3H3,(H,19,20)/p-1/t16-/m0/s1
InChIKeyOQISSCSIMSUDCO-INIZCTEOSA-M
MW369.35 g/mol
LogP0.27
Rot. Bonds8

About (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate

(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate (PubChem CID 131725923) has the molecular formula C16H21N2O8- and a molecular weight of 369.35 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate.

Molecular Properties

Compound Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate
PubChem CID131725923
Molecular FormulaC16H21N2O8-
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Name(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate
SMILESCCOC(=O)Oc1ccc(C[C@](C)(NN)C(=O)[O-])cc1OC(=O)OCC
InChIInChI=1S/C16H22N2O8/c1-4-23-14(21)25-11-7-6-10(9-16(3,18-17)13(19)20)8-12(11)26-15(22)24-5-2/h6-8,18H,4-5,9,17H2,1-3H3,(H,19,20)/p-1/t16-/m0/s1
InChIKeyOQISSCSIMSUDCO-INIZCTEOSA-M
XLogP0.27
TPSA149.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
CID 66945328
[(3S)-3-amino-3-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] 2,3-dimethylbutanoate
CID 66945719
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-5-(2-methylpropanoyloxy)pentanoate
CID 66951522
methyl (2S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-[(2S)-butan-2-yl]oxycarbonyloxybutanoate
CID 66945710
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-propoxycarbonyloxypentanoic acid
CID 66945747
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-(propan-2-ylamino)-2-propan-2-yloxycarbonyloxypropanoic acid
CID 66946651
[4-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-ethoxycarbonyloxyphenyl] ethyl carbonate
CID 46935245
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 134365987
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-ethoxycarbonyloxypropanoic acid
CID 66950009
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
(4S)-2-amino-2-[[3,4-bis(ethoxycarbonyloxy)phenyl]methyl]-4-butanoyloxypentanoic acid
CID 66949881

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate?
The IUPAC name of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate (CID 131725923) is (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate.
What is the SMILES notation for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate?
The canonical SMILES for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate is CCOC(=O)Oc1ccc(C[C@](C)(NN)C(=O)[O-])cc1OC(=O)OCC.
What is the InChIKey of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate?
The InChIKey is OQISSCSIMSUDCO-INIZCTEOSA-M. The full InChI is InChI=1S/C16H22N2O8/c1-4-23-14(21)25-11-7-6-10(9-16(3,18-17)13(19)20)8-12(11)26-15(22)24-5-2/h6-8,18H,4-5,9,17H2,1-3H3,(H,19,20)/p-1/t16-/m0/s1.
What are the key properties of (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate?
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate has a molecular weight of 369.35 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate is sourced from PubChem (CID 131725923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).