methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate

C15H18N2O8S — CID 11058134

IUPACmethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate
SMILESCOC(=O)/C(=C\OS(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O8S/c1-15(2,3)25-14(19)16-12(13(18)23-4)9-24-26(22)11-7-5-10(6-8-11)17(20)21/h5-9H,1-4H3,(H,16,19)/b12-9+
InChIKeyJDDONFJBJRMBJG-FMIVXFBMSA-N
MW386.38 g/mol
LogP2.17
Rot. Bonds6

About methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate

methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate (PubChem CID 11058134) has the molecular formula C15H18N2O8S and a molecular weight of 386.38 g/mol. Its IUPAC name is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate
PubChem CID11058134
Molecular FormulaC15H18N2O8S
Molecular Weight386.38 g/mol
Exact Mass386.08
IUPAC Namemethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate
SMILESCOC(=O)/C(=C\OS(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O8S/c1-15(2,3)25-14(19)16-12(13(18)23-4)9-24-26(22)11-7-5-10(6-8-11)17(20)21/h5-9H,1-4H3,(H,16,19)/b12-9+
InChIKeyJDDONFJBJRMBJG-FMIVXFBMSA-N
XLogP2.17
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate 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

methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate
CID 11145446
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
methyl (Z)-2-acetamido-3-(4-nitrophenyl)prop-2-enoate
CID 10912370
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate (CID 11058134) is methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate is COC(=O)/C(=C\OS(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate?
The InChIKey is JDDONFJBJRMBJG-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18N2O8S/c1-15(2,3)25-14(19)16-12(13(18)23-4)9-24-26(22)11-7-5-10(6-8-11)17(20)21/h5-9H,1-4H3,(H,16,19)/b12-9+.
What are the key properties of methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate?
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate has a molecular weight of 386.38 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate is sourced from PubChem (CID 11058134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).