(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid

C26H27NO4 — CID 22880944

IUPAC(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO4/c1-20(28)31-25(26(29)30)24(17-21-11-5-2-6-12-21)27(18-22-13-7-3-8-14-22)19-23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyXCFFPOKYWWAQIM-DQEYMECFSA-N
MW417.51 g/mol
LogP4.32
Rot. Bonds10

About (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid

(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid (PubChem CID 22880944) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
PubChem CID22880944
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H27NO4/c1-20(28)31-25(26(29)30)24(17-21-11-5-2-6-12-21)27(18-22-13-7-3-8-14-22)19-23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,29,30)/t24-,25-/m0/s1
InChIKeyXCFFPOKYWWAQIM-DQEYMECFSA-N
XLogP4.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl] acetate
CID 53395265
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
[(2S,3S)-3-(dibenzylamino)-1-iodo-5-methylhexan-2-yl] acetate
CID 10624516
(3-amino-1-phenylbutan-2-yl) acetate
CID 66681091
(3S)-3-(dibenzylamino)-2-phenylmethoxybutanoic acid
CID 118525691
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide
CID 142682853

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid (CID 22880944) is (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid is CC(=O)O[C@H](C(=O)O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid?
The InChIKey is XCFFPOKYWWAQIM-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27NO4/c1-20(28)31-25(26(29)30)24(17-21-11-5-2-6-12-21)27(18-22-13-7-3-8-14-22)19-23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,29,30)/t24-,25-/m0/s1.
What are the key properties of (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid?
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 22880944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).