methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate

C24H27NO6 — CID 11177767

IUPACmethyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
SMILESC=CC(=O)N(Cc1ccc(OC)cc1)[C@](COCc1ccccc1)(C(C)=O)C(=O)OC
InChIInChI=1S/C24H27NO6/c1-5-22(27)25(15-19-11-13-21(29-3)14-12-19)24(18(2)26,23(28)30-4)17-31-16-20-9-7-6-8-10-20/h5-14H,1,15-17H2,2-4H3/t24-/m1/s1
InChIKeyMYRDGOIDBTZTAT-XMMPIXPASA-N
MW425.48 g/mol
LogP2.93
Rot. Bonds11

About methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate

methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate (PubChem CID 11177767) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
PubChem CID11177767
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namemethyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate
SMILESC=CC(=O)N(Cc1ccc(OC)cc1)[C@](COCc1ccccc1)(C(C)=O)C(=O)OC
InChIInChI=1S/C24H27NO6/c1-5-22(27)25(15-19-11-13-21(29-3)14-12-19)24(18(2)26,23(28)30-4)17-31-16-20-9-7-6-8-10-20/h5-14H,1,15-17H2,2-4H3/t24-/m1/s1
InChIKeyMYRDGOIDBTZTAT-XMMPIXPASA-N
XLogP2.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The IUPAC name of methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate (CID 11177767) is methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate.
What is the SMILES notation for methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The canonical SMILES for methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate is C=CC(=O)N(Cc1ccc(OC)cc1)[C@](COCc1ccccc1)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
The InChIKey is MYRDGOIDBTZTAT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27NO6/c1-5-22(27)25(15-19-11-13-21(29-3)14-12-19)24(18(2)26,23(28)30-4)17-31-16-20-9-7-6-8-10-20/h5-14H,1,15-17H2,2-4H3/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate?
methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate has a molecular weight of 425.48 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-methoxyphenyl)methyl-prop-2-enoylamino]-3-oxo-2-(phenylmethoxymethyl)butanoate is sourced from PubChem (CID 11177767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).