methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate

C17H33N2O3P — CID 101163777

IUPACmethyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)N[C@@H](C=C)C(C)C
InChIInChI=1S/C17H33N2O3P/c1-9-11-19(16(12-13(3)4)17(20)22-7)23(8,21)18-15(10-2)14(5)6/h9-10,13-16H,1-2,11-12H2,3-8H3,(H,18,21)/t15-,16-,23?/m0/s1
InChIKeyQAKMIYAXCKBYJK-XCUTYXLRSA-N
MW344.44 g/mol
LogP3.69
Rot. Bonds11

About methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate

methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate (PubChem CID 101163777) has the molecular formula C17H33N2O3P and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate
PubChem CID101163777
Molecular FormulaC17H33N2O3P
Molecular Weight344.44 g/mol
Exact Mass344.22
IUPAC Namemethyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)N[C@@H](C=C)C(C)C
InChIInChI=1S/C17H33N2O3P/c1-9-11-19(16(12-13(3)4)17(20)22-7)23(8,21)18-15(10-2)14(5)6/h9-10,13-16H,1-2,11-12H2,3-8H3,(H,18,21)/t15-,16-,23?/m0/s1
InChIKeyQAKMIYAXCKBYJK-XCUTYXLRSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate 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 (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 10649310
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)-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
(2R)-2-amino-N-(2-methoxyethyl)-4-methyl-N-prop-2-enylpentanamide
CID 103338814
methyl 2-ethenyl-4-methylpentanoate
CID 143585264
methyl (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
CID 131852765
methyl (2S)-2-[acetyl(hydroxy)amino]-4-methylpentanoate
CID 10845818
methyl 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-4-methylpentanoate
CID 60692089
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
2-amino-4-methyl-N,N-bis(prop-2-enyl)pentanamide
CID 24700331
methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate (CID 101163777) is methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate is C=CCN([C@@H](CC(C)C)C(=O)OC)P(C)(=O)N[C@@H](C=C)C(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate?
The InChIKey is QAKMIYAXCKBYJK-XCUTYXLRSA-N. The full InChI is InChI=1S/C17H33N2O3P/c1-9-11-19(16(12-13(3)4)17(20)22-7)23(8,21)18-15(10-2)14(5)6/h9-10,13-16H,1-2,11-12H2,3-8H3,(H,18,21)/t15-,16-,23?/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate?
methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate has a molecular weight of 344.44 g/mol, XLogP of 3.69, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[methyl-[[(3R)-4-methylpent-1-en-3-yl]amino]phosphoryl]-prop-2-enylamino]pentanoate is sourced from PubChem (CID 101163777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).