benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate

C25H29NO6 — CID 137295696

IUPACbenzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN(C(=O)OC(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-5-16-26(23(28)31-24(29)32-25(2,3)4)21(17-19-12-8-6-9-13-19)22(27)30-18-20-14-10-7-11-15-20/h5-15,21H,1,16-18H2,2-4H3
InChIKeyOKMWWKDNVWRCOJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.90
Rot. Bonds8

About benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate

benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 137295696) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate
PubChem CID137295696
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namebenzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN(C(=O)OC(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-5-16-26(23(28)31-24(29)32-25(2,3)4)21(17-19-12-8-6-9-13-19)22(27)30-18-20-14-10-7-11-15-20/h5-15,21H,1,16-18H2,2-4H3
InChIKeyOKMWWKDNVWRCOJ-UHFFFAOYSA-N
XLogP4.90
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate (CID 137295696) is benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate is C=CCN(C(=O)OC(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate?
The InChIKey is OKMWWKDNVWRCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-16-26(23(28)31-24(29)32-25(2,3)4)21(17-19-12-8-6-9-13-19)22(27)30-18-20-14-10-7-11-15-20/h5-15,21H,1,16-18H2,2-4H3.
What are the key properties of benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate?
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 439.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2-methylpropan-2-yl)oxycarbonyloxycarbonyl-prop-2-enylamino]-3-phenylpropanoate is sourced from PubChem (CID 137295696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).