prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H26N2O7P2 — CID 59922048

IUPACprop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OPP)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O7P2/c1-5-10-26-16(23)14(21-18(25)27-19(2,3)4)11-12-6-8-13(9-7-12)20-15(22)17(24)28-30-29/h5-9,14,30H,1,10-11,29H2,2-4H3,(H,20,22)(H,21,25)/t14-/m0/s1
InChIKeyJFGVRZXBTSQMKM-AWEZNQCLSA-N
MW456.37 g/mol
LogP2.72
Rot. Bonds8

About prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59922048) has the molecular formula C19H26N2O7P2 and a molecular weight of 456.37 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59922048
Molecular FormulaC19H26N2O7P2
Molecular Weight456.37 g/mol
Exact Mass456.12
IUPAC Nameprop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CCOC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OPP)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N2O7P2/c1-5-10-26-16(23)14(21-18(25)27-19(2,3)4)11-12-6-8-13(9-7-12)20-15(22)17(24)28-30-29/h5-9,14,30H,1,10-11,29H2,2-4H3,(H,20,22)(H,21,25)/t14-/m0/s1
InChIKeyJFGVRZXBTSQMKM-AWEZNQCLSA-N
XLogP2.72
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxopropanoylamino)phenyl]propanoate
CID 59658349
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
prop-2-enyl (2S)-3-[4-(2,5-dioxopyrrolidin-1-yl)oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102213587
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoic acid
CID 70038207
ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
tert-butyl (2S)-3-[4-[(4-bromophenyl)carbamoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056743
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
ethyl 3-[4-[(2-cyanoacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168523359
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59922048) is prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CCOC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OPP)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JFGVRZXBTSQMKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2O7P2/c1-5-10-26-16(23)14(21-18(25)27-19(2,3)4)11-12-6-8-13(9-7-12)20-15(22)17(24)28-30-29/h5-9,14,30H,1,10-11,29H2,2-4H3,(H,20,22)(H,21,25)/t14-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 456.37 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[4-[[2-(diphosphanyloxy)-2-oxoacetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59922048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).