(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid

C24H33NO2 — CID 68953635

IUPAC(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
SMILESCCC[C@@H](C)C[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H33NO2/c1-4-11-19(2)16-23(17-24(26)27)25(18-21-12-7-5-8-13-21)20(3)22-14-9-6-10-15-22/h5-10,12-15,19-20,23H,4,11,16-18H2,1-3H3,(H,26,27)/t19-,20+,23+/m1/s1
InChIKeySUXHKLBYHLPTFD-QTEQDKRBSA-N
MW367.53 g/mol
LogP5.92
Rot. Bonds11

About (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid

(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid (PubChem CID 68953635) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid.

Molecular Properties

Compound Name(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
PubChem CID68953635
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
SMILESCCC[C@@H](C)C[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H33NO2/c1-4-11-19(2)16-23(17-24(26)27)25(18-21-12-7-5-8-13-21)20(3)22-14-9-6-10-15-22/h5-10,12-15,19-20,23H,4,11,16-18H2,1-3H3,(H,26,27)/t19-,20+,23+/m1/s1
InChIKeySUXHKLBYHLPTFD-QTEQDKRBSA-N
XLogP5.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid with MolForge

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Related Compounds

3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-5-methylhexanoate
CID 70133570
ethyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]tetradecanoate
CID 101252579
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-iodophenyl)propanoic acid
CID 135366817
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175017184
3-[benzyl(1-phenylethyl)amino]-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 135366911
4-methyl-2-phenylheptanoic acid
CID 65430207
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide
CID 126634358
(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-fluoro-3-iodophenyl)propanoic acid
CID 135366534

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid?
The IUPAC name of (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid (CID 68953635) is (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid.
What is the SMILES notation for (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid?
The canonical SMILES for (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid is CCC[C@@H](C)C[C@@H](CC(=O)O)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid?
The InChIKey is SUXHKLBYHLPTFD-QTEQDKRBSA-N. The full InChI is InChI=1S/C24H33NO2/c1-4-11-19(2)16-23(17-24(26)27)25(18-21-12-7-5-8-13-21)20(3)22-14-9-6-10-15-22/h5-10,12-15,19-20,23H,4,11,16-18H2,1-3H3,(H,26,27)/t19-,20+,23+/m1/s1.
What are the key properties of (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid?
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid has a molecular weight of 367.53 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid is sourced from PubChem (CID 68953635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).