methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C22H32N2O6 — CID 69494840

IUPACmethyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O6/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4/h7-11,18H,1,12-15H2,2-6H3,(H,23,27)/t18-/m0/s1
InChIKeyXFHHRFJAXGKRFV-SFHVURJKSA-N
MW420.51 g/mol
LogP3.06
Rot. Bonds10

About methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 69494840) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID69494840
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Namemethyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESC=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C22H32N2O6/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4/h7-11,18H,1,12-15H2,2-6H3,(H,23,27)/t18-/m0/s1
InChIKeyXFHHRFJAXGKRFV-SFHVURJKSA-N
XLogP3.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate;methyl (2S)-2-amino-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate;methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-phenylethyl(prop-2-enyl)amino]pentanoate
CID 158331208
methyl (2S)-2-amino-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-5-oxopentanoate
CID 69494857
4-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide
CID 119299364
methyl 5-[(2,4-dimethoxyphenyl)methyl-[4-(prop-2-enoxycarbonylamino)butyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135383578
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
3-amino-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylbutanamide;hydrochloride
CID 119741696
methyl 5-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 85196754
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
methyl (2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59366631
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxonon-8-enoate
CID 21353677

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 69494840) is methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is C=CCN(Cc1ccc(OC)cc1)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is XFHHRFJAXGKRFV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-7-14-24(15-16-8-10-17(28-5)11-9-16)19(25)13-12-18(20(26)29-6)23-21(27)30-22(2,3)4/h7-11,18H,1,12-15H2,2-6H3,(H,23,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 420.51 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[(4-methoxyphenyl)methyl-prop-2-enylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 69494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).