methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate

C24H36N2O6 — CID 90105650

IUPACmethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
SMILESC=CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C24H36N2O6/c1-8-13-31-18-11-9-17(10-12-18)15-19(26-23(29)32-24(4,5)6)21(27)25-20(14-16(2)3)22(28)30-7/h8-12,16,19-20H,1,13-15H2,2-7H3,(H,25,27)(H,26,29)
InChIKeyIKQIZVDZGIAGRS-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.39
Rot. Bonds11

About methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate

methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate (PubChem CID 90105650) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
PubChem CID90105650
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Namemethyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
SMILESC=CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)OC)cc1
InChIInChI=1S/C24H36N2O6/c1-8-13-31-18-11-9-17(10-12-18)15-19(26-23(29)32-24(4,5)6)21(27)25-20(14-16(2)3)22(28)30-7/h8-12,16,19-20H,1,13-15H2,2-7H3,(H,25,27)(H,26,29)
InChIKeyIKQIZVDZGIAGRS-UHFFFAOYSA-N
XLogP3.39
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate
CID 155749289
(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]butanoic acid
CID 66847200
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
hydron;methyl (2S)-2-[[(2S)-2-amino-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-4-methylpentanoate;chloride
CID 66847088
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
[4-[(2S)-3-methoxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-oxopropyl]phenyl]boronic acid
CID 168938853
methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 124712585
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
methyl (2S)-4-methyl-2-[[2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]acetyl]amino]pentanoate
CID 96582604

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate (CID 90105650) is methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate is C=CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate?
The InChIKey is IKQIZVDZGIAGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-8-13-31-18-11-9-17(10-12-18)15-19(26-23(29)32-24(4,5)6)21(27)25-20(14-16(2)3)22(28)30-7/h8-12,16,19-20H,1,13-15H2,2-7H3,(H,25,27)(H,26,29).
What are the key properties of methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate has a molecular weight of 448.56 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate is sourced from PubChem (CID 90105650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).