butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate

C26H35NO3 — CID 11015087

IUPACbutyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate
SMILESCCCCOC(=O)[C@@H](C/C=C/[C@H](C)OCc1ccccc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-4-5-19-29-26(28)25(27-22(3)24-16-10-7-11-17-24)18-12-13-21(2)30-20-23-14-8-6-9-15-23/h6-17,21-22,25,27H,4-5,18-20H2,1-3H3/b13-12+/t21-,22-,25+/m0/s1
InChIKeyNSDHTQRKHKTUTF-TUCZGZDASA-N
MW409.57 g/mol
LogP5.60
Rot. Bonds13

About butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate

butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate (PubChem CID 11015087) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate.

Molecular Properties

Compound Namebutyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate
PubChem CID11015087
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Namebutyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate
SMILESCCCCOC(=O)[C@@H](C/C=C/[C@H](C)OCc1ccccc1)N[C@@H](C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-4-5-19-29-26(28)25(27-22(3)24-16-10-7-11-17-24)18-12-13-21(2)30-20-23-14-8-6-9-15-23/h6-17,21-22,25,27H,4-5,18-20H2,1-3H3/b13-12+/t21-,22-,25+/m0/s1
InChIKeyNSDHTQRKHKTUTF-TUCZGZDASA-N
XLogP5.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate?
The IUPAC name of butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate (CID 11015087) is butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate.
What is the SMILES notation for butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate?
The canonical SMILES for butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate is CCCCOC(=O)[C@@H](C/C=C/[C@H](C)OCc1ccccc1)N[C@@H](C)c1ccccc1.
What is the InChIKey of butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate?
The InChIKey is NSDHTQRKHKTUTF-TUCZGZDASA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-5-19-29-26(28)25(27-22(3)24-16-10-7-11-17-24)18-12-13-21(2)30-20-23-14-8-6-9-15-23/h6-17,21-22,25,27H,4-5,18-20H2,1-3H3/b13-12+/t21-,22-,25+/m0/s1.
What are the key properties of butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate?
butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate has a molecular weight of 409.57 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E,2R,6S)-2-[[(1S)-1-phenylethyl]amino]-6-phenylmethoxyhept-4-enoate is sourced from PubChem (CID 11015087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).