butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate

C27H37NO3 — CID 102067171

IUPACbutyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate
SMILESCCCCOC(=O)[C@H](C/C=C/[C@@H](C)COCc1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H37NO3/c1-4-5-19-31-27(29)26(28-23(3)25-16-10-7-11-17-25)18-12-13-22(2)20-30-21-24-14-8-6-9-15-24/h6-17,22-23,26,28H,4-5,18-21H2,1-3H3/b13-12+/t22-,23-,26+/m1/s1
InChIKeyUUJXGJKWMNFWAV-GBGKTDLFSA-N
MW423.60 g/mol
LogP5.85
Rot. Bonds14

About butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate

butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate (PubChem CID 102067171) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate.

Molecular Properties

Compound Namebutyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate
PubChem CID102067171
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Namebutyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate
SMILESCCCCOC(=O)[C@H](C/C=C/[C@@H](C)COCc1ccccc1)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H37NO3/c1-4-5-19-31-27(29)26(28-23(3)25-16-10-7-11-17-25)18-12-13-22(2)20-30-21-24-14-8-6-9-15-24/h6-17,22-23,26,28H,4-5,18-21H2,1-3H3/b13-12+/t22-,23-,26+/m1/s1
InChIKeyUUJXGJKWMNFWAV-GBGKTDLFSA-N
XLogP5.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.85
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,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate?
The IUPAC name of butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate (CID 102067171) is butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate.
What is the SMILES notation for butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate?
The canonical SMILES for butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate is CCCCOC(=O)[C@H](C/C=C/[C@@H](C)COCc1ccccc1)N[C@H](C)c1ccccc1.
What is the InChIKey of butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate?
The InChIKey is UUJXGJKWMNFWAV-GBGKTDLFSA-N. The full InChI is InChI=1S/C27H37NO3/c1-4-5-19-31-27(29)26(28-23(3)25-16-10-7-11-17-25)18-12-13-22(2)20-30-21-24-14-8-6-9-15-24/h6-17,22-23,26,28H,4-5,18-21H2,1-3H3/b13-12+/t22-,23-,26+/m1/s1.
What are the key properties of butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate?
butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate has a molecular weight of 423.60 g/mol, XLogP of 5.85, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E,2S,6R)-6-methyl-2-[[(1R)-1-phenylethyl]amino]-7-phenylmethoxyhept-4-enoate is sourced from PubChem (CID 102067171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).