methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate

C26H27NO2 — CID 23582962

IUPACmethyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-20(26(28)29-3)25(24-17-11-6-12-18-24)27(19-22-13-7-4-8-14-22)21(2)23-15-9-5-10-16-23/h4-18,21,25H,1,19H2,2-3H3/t21-,25+/m0/s1
InChIKeyBXYWSTVVBVPGJJ-SQJMNOBHSA-N
MW385.51 g/mol
LogP5.72
Rot. Bonds8

About methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate

methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate (PubChem CID 23582962) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate
PubChem CID23582962
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Namemethyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-20(26(28)29-3)25(24-17-11-6-12-18-24)27(19-22-13-7-4-8-14-22)21(2)23-15-9-5-10-16-23/h4-18,21,25H,1,19H2,2-3H3/t21-,25+/m0/s1
InChIKeyBXYWSTVVBVPGJJ-SQJMNOBHSA-N
XLogP5.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-(2-phenylethyl)-3H-1,2,6-thiadiazine-4-carboxylate
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ethyl 6-[(3-fluorophenyl)methyl]-2-methyl-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
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8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
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methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
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1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate (CID 23582962) is methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate?
The InChIKey is BXYWSTVVBVPGJJ-SQJMNOBHSA-N. The full InChI is InChI=1S/C26H27NO2/c1-20(26(28)29-3)25(24-17-11-6-12-18-24)27(19-22-13-7-4-8-14-22)21(2)23-15-9-5-10-16-23/h4-18,21,25H,1,19H2,2-3H3/t21-,25+/m0/s1.
What are the key properties of methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate?
methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate has a molecular weight of 385.51 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(S)-[benzyl-[(1S)-1-phenylethyl]amino]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 23582962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).