ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate

C26H36ClNO3 — CID 102370548

IUPACethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
SMILESCCOC(=O)C[C@H](CCCCCCl)N(Cc1ccc(OC)cc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36ClNO3/c1-4-31-26(29)19-24(13-9-6-10-18-27)28(21(2)23-11-7-5-8-12-23)20-22-14-16-25(30-3)17-15-22/h5,7-8,11-12,14-17,21,24H,4,6,9-10,13,18-20H2,1-3H3/t21-,24-/m0/s1
InChIKeyVYBCTKLALVLCBQ-URXFXBBRSA-N
MW446.03 g/mol
LogP6.38
Rot. Bonds14

About ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate

ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate (PubChem CID 102370548) has the molecular formula C26H36ClNO3 and a molecular weight of 446.03 g/mol. Its IUPAC name is ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate.

Molecular Properties

Compound Nameethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
PubChem CID102370548
Molecular FormulaC26H36ClNO3
Molecular Weight446.03 g/mol
Exact Mass445.24
IUPAC Nameethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
SMILESCCOC(=O)C[C@H](CCCCCCl)N(Cc1ccc(OC)cc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36ClNO3/c1-4-31-26(29)19-24(13-9-6-10-18-27)28(21(2)23-11-7-5-8-12-23)20-22-14-16-25(30-3)17-15-22/h5,7-8,11-12,14-17,21,24H,4,6,9-10,13,18-20H2,1-3H3/t21-,24-/m0/s1
InChIKeyVYBCTKLALVLCBQ-URXFXBBRSA-N
XLogP6.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
methyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(4-methoxyphenyl)propanoate
CID 59896331
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-naphthalen-1-ylpropanoate
CID 46837972
ethyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 11213030
ethyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118271747
ethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-fluoro-3-(3-methoxyphenyl)phenyl]propanoate
CID 175563101
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
tert-butyl 3-[benzyl-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-2-ylpropanoate
CID 10863232
methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
CID 71515079
ethyl 3-[benzyl(1-phenylethyl)amino]-3-(4-ethoxy-3-fluorophenyl)propanoate
CID 57131511

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate?
The IUPAC name of ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate (CID 102370548) is ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate.
What is the SMILES notation for ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate?
The canonical SMILES for ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate is CCOC(=O)C[C@H](CCCCCCl)N(Cc1ccc(OC)cc1)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate?
The InChIKey is VYBCTKLALVLCBQ-URXFXBBRSA-N. The full InChI is InChI=1S/C26H36ClNO3/c1-4-31-26(29)19-24(13-9-6-10-18-27)28(21(2)23-11-7-5-8-12-23)20-22-14-16-25(30-3)17-15-22/h5,7-8,11-12,14-17,21,24H,4,6,9-10,13,18-20H2,1-3H3/t21-,24-/m0/s1.
What are the key properties of ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate?
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate has a molecular weight of 446.03 g/mol, XLogP of 6.38, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate is sourced from PubChem (CID 102370548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).