(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate

C26H26NO5- — CID 91928944

IUPAC(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C26H27NO5/c28-23-12-11-20(15-24(23)29)17-27-25(30)21(13-18-7-3-1-4-8-18)16-22(26(31)32)14-19-9-5-2-6-10-19/h1-12,15,21-22,28-29H,13-14,16-17H2,(H,27,30)(H,31,32)/p-1/t21-,22-/m1/s1
InChIKeyGHIHAGHQXIQPOK-FGZHOGPDSA-M
MW432.50 g/mol
LogP2.57
Rot. Bonds10

About (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate

(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate (PubChem CID 91928944) has the molecular formula C26H26NO5- and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate
PubChem CID91928944
Molecular FormulaC26H26NO5-
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C26H27NO5/c28-23-12-11-20(15-24(23)29)17-27-25(30)21(13-18-7-3-1-4-8-18)16-22(26(31)32)14-19-9-5-2-6-10-19/h1-12,15,21-22,28-29H,13-14,16-17H2,(H,27,30)(H,31,32)/p-1/t21-,22-/m1/s1
InChIKeyGHIHAGHQXIQPOK-FGZHOGPDSA-M
XLogP2.57
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-dibenzyl-5-(3-hydroxypropylamino)-5-oxopentanoate
CID 91928942
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
N-[(2S)-1-[[4-[[[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-phenylpropanoyl]amino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydroxybenzamide
CID 11600105
N-[(3,4-dihydroxyphenyl)methyl]-2-hydroxyprop-2-enamide
CID 174910195
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
(2S)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061373
(2R)-2-(azaniumylmethyl)-3-(4-phenylphenyl)propanoate
CID 29061370
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
(2R,4S)-N,2-dibenzyl-4-hydroxy-5-[(4-nitrophenyl)sulfonylamino]pentanamide
CID 118334855
N-[(3,4-difluorophenyl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107025914

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate?
The IUPAC name of (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate (CID 91928944) is (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate is O=C([O-])[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)NCc1ccc(O)c(O)c1.
What is the InChIKey of (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate?
The InChIKey is GHIHAGHQXIQPOK-FGZHOGPDSA-M. The full InChI is InChI=1S/C26H27NO5/c28-23-12-11-20(15-24(23)29)17-27-25(30)21(13-18-7-3-1-4-8-18)16-22(26(31)32)14-19-9-5-2-6-10-19/h1-12,15,21-22,28-29H,13-14,16-17H2,(H,27,30)(H,31,32)/p-1/t21-,22-/m1/s1.
What are the key properties of (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate?
(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate has a molecular weight of 432.50 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 91928944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).