methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate

C22H42N2O7P2 — CID 10649310

IUPACmethyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C22H42N2O7P2/c1-11-13-23(19(15-17(3)4)21(25)29-7)32(9,27)31-33(10,28)24(14-12-2)20(16-18(5)6)22(26)30-8/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-,32-,33+/m0/s1
InChIKeyFFMCCRRDUBARCU-RYPQYQCASA-N
MW508.53 g/mol
LogP4.80
Rot. Bonds16

About methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate

methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate (PubChem CID 10649310) has the molecular formula C22H42N2O7P2 and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
PubChem CID10649310
Molecular FormulaC22H42N2O7P2
Molecular Weight508.53 g/mol
Exact Mass508.25
IUPAC Namemethyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C22H42N2O7P2/c1-11-13-23(19(15-17(3)4)21(25)29-7)32(9,27)31-33(10,28)24(14-12-2)20(16-18(5)6)22(26)30-8/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-,32-,33+/m0/s1
InChIKeyFFMCCRRDUBARCU-RYPQYQCASA-N
XLogP4.80
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.80
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-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[ethenyl-[ethenyl-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 22095021
methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate
CID 101163777
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 10625319
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
CID 10651215
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
CID 10845818
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
methyl 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 60692089
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
(2R)-2-amino-N-(2-methoxyethyl)-4-methyl-N-prop-2-enylpentanamide
CID 103338814
methyl 2-amino-4-methylpentanoate;phosphoric acid
CID 175229624
2-amino-4-methyl-N,N-bis(prop-2-enyl)pentanamide
CID 24700331

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate (CID 10649310) is methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate is C=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](C)(=O)O[P@@](C)(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The InChIKey is FFMCCRRDUBARCU-RYPQYQCASA-N. The full InChI is InChI=1S/C22H42N2O7P2/c1-11-13-23(19(15-17(3)4)21(25)29-7)32(9,27)31-33(10,28)24(14-12-2)20(16-18(5)6)22(26)30-8/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-,32-,33+/m0/s1.
What are the key properties of methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate has a molecular weight of 508.53 g/mol, XLogP of 4.80, 16 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-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate is sourced from PubChem (CID 10649310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).