methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate

C29H42ClNO3 — CID 71515079

IUPACmethyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
SMILESCCCCC[C@H](C[C@@H](CC(=O)OC)N(CCCCl)[C@@H](C)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H42ClNO3/c1-4-5-8-18-28(34-23-25-14-9-6-10-15-25)21-27(22-29(32)33-3)31(20-13-19-30)24(2)26-16-11-7-12-17-26/h6-7,9-12,14-17,24,27-28H,4-5,8,13,18-23H2,1-3H3/t24-,27-,28+/m0/s1
InChIKeyVVBURWRFNDPNAF-SAAIGDAKSA-N
MW488.11 g/mol
LogP7.17
Rot. Bonds17

About methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate

methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate (PubChem CID 71515079) has the molecular formula C29H42ClNO3 and a molecular weight of 488.11 g/mol. Its IUPAC name is methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate.

Molecular Properties

Compound Namemethyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
PubChem CID71515079
Molecular FormulaC29H42ClNO3
Molecular Weight488.11 g/mol
Exact Mass487.29
IUPAC Namemethyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
SMILESCCCCC[C@H](C[C@@H](CC(=O)OC)N(CCCCl)[C@@H](C)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H42ClNO3/c1-4-5-8-18-28(34-23-25-14-9-6-10-15-25)21-27(22-29(32)33-3)31(20-13-19-30)24(2)26-16-11-7-12-17-26/h6-7,9-12,14-17,24,27-28H,4-5,8,13,18-23H2,1-3H3/t24-,27-,28+/m0/s1
InChIKeyVVBURWRFNDPNAF-SAAIGDAKSA-N
XLogP7.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.11
LogP ≤ 57.17
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

methyl (3S,5R)-3-[3-aminopropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate
CID 71515274
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
1-phenylethyl 4-phenylmethoxyoctanoate
CID 174608864
methyl 3-phenylundecanoate
CID 608715
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
tert-butyl (3S)-3-[3-chloropropyl-[(1R)-1-phenylethyl]amino]-3-phenylpropanoate
CID 71490563
ethyl (3S)-8-chloro-3-[(4-methoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]octanoate
CID 102370548
methyl (3S,4R)-3-hydroxy-4-phenylmethoxypentanoate
CID 22215013

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate?
The IUPAC name of methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate (CID 71515079) is methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate.
What is the SMILES notation for methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate?
The canonical SMILES for methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate is CCCCC[C@H](C[C@@H](CC(=O)OC)N(CCCCl)[C@@H](C)c1ccccc1)OCc1ccccc1.
What is the InChIKey of methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate?
The InChIKey is VVBURWRFNDPNAF-SAAIGDAKSA-N. The full InChI is InChI=1S/C29H42ClNO3/c1-4-5-8-18-28(34-23-25-14-9-6-10-15-25)21-27(22-29(32)33-3)31(20-13-19-30)24(2)26-16-11-7-12-17-26/h6-7,9-12,14-17,24,27-28H,4-5,8,13,18-23H2,1-3H3/t24-,27-,28+/m0/s1.
What are the key properties of methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate?
methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate has a molecular weight of 488.11 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3-[3-chloropropyl-[(1S)-1-phenylethyl]amino]-5-phenylmethoxydecanoate is sourced from PubChem (CID 71515079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).