methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate

C22H38N2O7P2 — CID 10839222

IUPACmethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H38N2O7P2/c1-11-15-23(19(17(5)6)21(25)29-9)32(27,13-3)31-33(28,14-4)24(16-12-2)20(18(7)8)22(26)30-10/h11-14,17-20H,1-4,15-16H2,5-10H3/t19-,20-,32+,33+/m0/s1
InChIKeyNJOUVONKIULJGO-RMIJBXBQSA-N
MW504.50 g/mol
LogP5.05
Rot. Bonds16

About methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate

methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate (PubChem CID 10839222) has the molecular formula C22H38N2O7P2 and a molecular weight of 504.50 g/mol. Its IUPAC name is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate
PubChem CID10839222
Molecular FormulaC22H38N2O7P2
Molecular Weight504.50 g/mol
Exact Mass504.22
IUPAC Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate
SMILESC=CCN([C@H](C(=O)OC)C(C)C)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C22H38N2O7P2/c1-11-15-23(19(17(5)6)21(25)29-9)32(27,13-3)31-33(28,14-4)24(16-12-2)20(18(7)8)22(26)30-10/h11-14,17-20H,1-4,15-16H2,5-10H3/t19-,20-,32+,33+/m0/s1
InChIKeyNJOUVONKIULJGO-RMIJBXBQSA-N
XLogP5.05
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 55.05
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate (CID 10839222) is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate is C=CCN([C@H](C(=O)OC)C(C)C)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
The InChIKey is NJOUVONKIULJGO-RMIJBXBQSA-N. The full InChI is InChI=1S/C22H38N2O7P2/c1-11-15-23(19(17(5)6)21(25)29-9)32(27,13-3)31-33(28,14-4)24(16-12-2)20(18(7)8)22(26)30-10/h11-14,17-20H,1-4,15-16H2,5-10H3/t19-,20-,32+,33+/m0/s1.
What are the key properties of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate?
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate has a molecular weight of 504.50 g/mol, XLogP of 5.05, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate is sourced from PubChem (CID 10839222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).