4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid

C28H36NO8P — CID 87839709

IUPAC4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H36NO8P/c1-27(2,3)37-26(33)29-18-10-17-28(34,38-35)22(15-16-24(30)31)25(32)36-23(21-13-8-5-9-14-21)19-20-11-6-4-7-12-20/h4-9,11-14,22-23,34H,10,15-19H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyLNDIMCYQWYFXCK-UHFFFAOYSA-N
MW545.57 g/mol
LogP5.28
Rot. Bonds14

About 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid

4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid (PubChem CID 87839709) has the molecular formula C28H36NO8P and a molecular weight of 545.57 g/mol. Its IUPAC name is 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid.

Molecular Properties

Compound Name4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid
PubChem CID87839709
Molecular FormulaC28H36NO8P
Molecular Weight545.57 g/mol
Exact Mass545.22
IUPAC Name4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid
SMILESCC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H36NO8P/c1-27(2,3)37-26(33)29-18-10-17-28(34,38-35)22(15-16-24(30)31)25(32)36-23(21-13-8-5-9-14-21)19-20-11-6-4-7-12-20/h4-9,11-14,22-23,34H,10,15-19H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyLNDIMCYQWYFXCK-UHFFFAOYSA-N
XLogP5.28
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid with MolForge

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Related Compounds

dibenzyl 2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phosphorosobutyl]pentanedioate
CID 69453945
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
(3R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 135375312
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-oxo-2-phenylmethoxyethyl)amino]hexanoic acid
CID 155064968
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoro-1-phenylethoxy)carbonylhexanoic acid
CID 70031580

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid?
The IUPAC name of 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid (CID 87839709) is 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid.
What is the SMILES notation for 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid?
The canonical SMILES for 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid is CC(C)(C)OC(=O)NCCCC(O)(P=O)C(CCC(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid?
The InChIKey is LNDIMCYQWYFXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36NO8P/c1-27(2,3)37-26(33)29-18-10-17-28(34,38-35)22(15-16-24(30)31)25(32)36-23(21-13-8-5-9-14-21)19-20-11-6-4-7-12-20/h4-9,11-14,22-23,34H,10,15-19H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid?
4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid has a molecular weight of 545.57 g/mol, XLogP of 5.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-diphenylethoxycarbonyl)-5-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phosphorosooctanoic acid is sourced from PubChem (CID 87839709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).