methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate

C20H38N2O7P2 — CID 10648386

IUPACmethyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C20H38N2O7P2/c1-11-13-21(17(15(3)4)19(23)27-7)30(9,25)29-31(10,26)22(14-12-2)18(16(5)6)20(24)28-8/h11-12,15-18H,1-2,13-14H2,3-10H3/t17-,18-,30-,31+/m0/s1
InChIKeyFKQZAMISWDCZKT-JBJXCJPCSA-N
MW480.48 g/mol
LogP4.02
Rot. Bonds14

About methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate

methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate (PubChem CID 10648386) has the molecular formula C20H38N2O7P2 and a molecular weight of 480.48 g/mol. Its IUPAC name is methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate
PubChem CID10648386
Molecular FormulaC20H38N2O7P2
Molecular Weight480.48 g/mol
Exact Mass480.22
IUPAC Namemethyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C20H38N2O7P2/c1-11-13-21(17(15(3)4)19(23)27-7)30(9,25)29-31(10,26)22(14-12-2)18(16(5)6)20(24)28-8/h11-12,15-18H,1-2,13-14H2,3-10H3/t17-,18-,30-,31+/m0/s1
InChIKeyFKQZAMISWDCZKT-JBJXCJPCSA-N
XLogP4.02
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate (CID 10648386) is methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate is C=CCN([C@H](C(=O)OC)C(C)C)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The InChIKey is FKQZAMISWDCZKT-JBJXCJPCSA-N. The full InChI is InChI=1S/C20H38N2O7P2/c1-11-13-21(17(15(3)4)19(23)27-7)30(9,25)29-31(10,26)22(14-12-2)18(16(5)6)20(24)28-8/h11-12,15-18H,1-2,13-14H2,3-10H3/t17-,18-,30-,31+/m0/s1.
What are the key properties of methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate has a molecular weight of 480.48 g/mol, XLogP of 4.02, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-3-methylbutanoate is sourced from PubChem (CID 10648386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).