dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate

C26H25NO6 — CID 14420383

IUPACdibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
SMILESO=C(CC[C@H](NC(=O)Oc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25NO6/c28-24(31-18-20-10-4-1-5-11-20)17-16-23(25(29)32-19-21-12-6-2-7-13-21)27-26(30)33-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,27,30)/t23-/m0/s1
InChIKeyAAHQPSUMXAZVAY-QHCPKHFHSA-N
MW447.49 g/mol
LogP4.41
Rot. Bonds10

About dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate

dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate (PubChem CID 14420383) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
PubChem CID14420383
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Namedibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
SMILESO=C(CC[C@H](NC(=O)Oc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H25NO6/c28-24(31-18-20-10-4-1-5-11-20)17-16-23(25(29)32-19-21-12-6-2-7-13-21)27-26(30)33-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,27,30)/t23-/m0/s1
InChIKeyAAHQPSUMXAZVAY-QHCPKHFHSA-N
XLogP4.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
(2S)-2-(carbamoylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 174272208
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
dibenzyl 2-[(2-amino-5-oxoheptanoyl)amino]pentanedioate
CID 166879211
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
dibenzyl 2-acetamidohexanedioate
CID 11811063
5-O-benzyl 1-O-methyl (2R)-2-(2,2,2-trichloroethoxycarbonylamino)pentanedioate
CID 162413768

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate?
The IUPAC name of dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate (CID 14420383) is dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate is O=C(CC[C@H](NC(=O)Oc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate?
The InChIKey is AAHQPSUMXAZVAY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25NO6/c28-24(31-18-20-10-4-1-5-11-20)17-16-23(25(29)32-19-21-12-6-2-7-13-21)27-26(30)33-22-14-8-3-9-15-22/h1-15,23H,16-19H2,(H,27,30)/t23-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate?
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate has a molecular weight of 447.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate is sourced from PubChem (CID 14420383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).