dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate

C28H31N2O8P — CID 67748198

IUPACdibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate
SMILESCCOP(=O)(Cc1ccc([N+](=O)[O-])cc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31N2O8P/c1-2-38-39(35,21-24-13-15-25(16-14-24)30(33)34)29-26(28(32)37-20-23-11-7-4-8-12-23)17-18-27(31)36-19-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3,(H,29,35)/t26-,39?/m0/s1
InChIKeyLOBBDQIYUIPPEI-APBQMGQJSA-N
MW554.54 g/mol
LogP5.55
Rot. Bonds15

About dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate

dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate (PubChem CID 67748198) has the molecular formula C28H31N2O8P and a molecular weight of 554.54 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate
PubChem CID67748198
Molecular FormulaC28H31N2O8P
Molecular Weight554.54 g/mol
Exact Mass554.18
IUPAC Namedibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate
SMILESCCOP(=O)(Cc1ccc([N+](=O)[O-])cc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H31N2O8P/c1-2-38-39(35,21-24-13-15-25(16-14-24)30(33)34)29-26(28(32)37-20-23-11-7-4-8-12-23)17-18-27(31)36-19-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3,(H,29,35)/t26-,39?/m0/s1
InChIKeyLOBBDQIYUIPPEI-APBQMGQJSA-N
XLogP5.55
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.54
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
dibenzyl 2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]phosphoryl]amino]pentanedioate;[3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutoxy]-[(4-nitrophenyl)methoxy]-oxophosphanium
CID 159812447
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
(4-nitrophenyl)methyl 2-ethylperoxy-3-oxohexanoate
CID 141002731
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
methyl 3-[[(2R)-2-[(4-nitrophenyl)sulfonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811794
(2-methylphenoxy)-[3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]phosphinic acid
CID 87063316
dibenzyl (7S)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-[(4-nitrophenyl)methoxy-(5-oxo-5-phenylmethoxy-2-phenylmethoxycarbonylpentyl)phosphoryl]oxyethyl]-4-oxooctanedioate
CID 158080614

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate (CID 67748198) is dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate is CCOP(=O)(Cc1ccc([N+](=O)[O-])cc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate?
The InChIKey is LOBBDQIYUIPPEI-APBQMGQJSA-N. The full InChI is InChI=1S/C28H31N2O8P/c1-2-38-39(35,21-24-13-15-25(16-14-24)30(33)34)29-26(28(32)37-20-23-11-7-4-8-12-23)17-18-27(31)36-19-22-9-5-3-6-10-22/h3-16,26H,2,17-21H2,1H3,(H,29,35)/t26-,39?/m0/s1.
What are the key properties of dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate?
dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate has a molecular weight of 554.54 g/mol, XLogP of 5.55, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[ethoxy-[(4-nitrophenyl)methyl]phosphoryl]amino]pentanedioate is sourced from PubChem (CID 67748198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).