(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid

C25H27NO3 — CID 118525691

IUPAC(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
SMILESC[C@@H](C(OCc1ccccc1)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-20(24(25(27)28)29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,27,28)/t20-,24?/m0/s1
InChIKeyJFYJRQZWPOUNEM-QHELBMECSA-N
MW389.50 g/mol
LogP4.75
Rot. Bonds10

About (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid

(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid (PubChem CID 118525691) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
PubChem CID118525691
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
SMILESC[C@@H](C(OCc1ccccc1)C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H27NO3/c1-20(24(25(27)28)29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,27,28)/t20-,24?/m0/s1
InChIKeyJFYJRQZWPOUNEM-QHELBMECSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 101382719
(2S)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 131854366
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
4-formamido-3-methyl-2-phenylmethoxybutanoic acid
CID 174622466
2-phenylmethoxybutanoic acid
CID 11816388
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid (CID 118525691) is (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid is C[C@@H](C(OCc1ccccc1)C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid?
The InChIKey is JFYJRQZWPOUNEM-QHELBMECSA-N. The full InChI is InChI=1S/C25H27NO3/c1-20(24(25(27)28)29-19-23-15-9-4-10-16-23)26(17-21-11-5-2-6-12-21)18-22-13-7-3-8-14-22/h2-16,20,24H,17-19H2,1H3,(H,27,28)/t20-,24?/m0/s1.
What are the key properties of (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid?
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid has a molecular weight of 389.50 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 118525691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).