[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid

C26H35N2O9P — CID 87375945

IUPAC[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCOC(=O)C(OP(=O)(O)C(NC(=O)OCc1ccccc1)C(C)C)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N2O9P/c1-17(2)22(28-24(30)35-16-18-11-8-7-9-12-18)38(32,33)37-21(23(29)34-6)19-13-10-14-20(15-19)27-25(31)36-26(3,4)5/h7-15,17,21-22H,16H2,1-6H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeyLDIUPWDDXYXTQT-UHFFFAOYSA-N
MW550.55 g/mol
LogP5.36
Rot. Bonds10

About [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid

[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid (PubChem CID 87375945) has the molecular formula C26H35N2O9P and a molecular weight of 550.55 g/mol. Its IUPAC name is [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid.

Molecular Properties

Compound Name[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
PubChem CID87375945
Molecular FormulaC26H35N2O9P
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCOC(=O)C(OP(=O)(O)C(NC(=O)OCc1ccccc1)C(C)C)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H35N2O9P/c1-17(2)22(28-24(30)35-16-18-11-8-7-9-12-18)38(32,33)37-21(23(29)34-6)19-13-10-14-20(15-19)27-25(31)36-26(3,4)5/h7-15,17,21-22H,16H2,1-6H3,(H,27,31)(H,28,30)(H,32,33)
InChIKeyLDIUPWDDXYXTQT-UHFFFAOYSA-N
XLogP5.36
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
CID 11979179
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(phenylmethoxycarbonylamino)benzoyl]amino]butanedioate
CID 67945815
methyl 3-methyl-2-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]butanoate
CID 101206651
methyl (2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 67381463
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The IUPAC name of [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid (CID 87375945) is [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid.
What is the SMILES notation for [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The canonical SMILES for [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid is COC(=O)C(OP(=O)(O)C(NC(=O)OCc1ccccc1)C(C)C)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The InChIKey is LDIUPWDDXYXTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2O9P/c1-17(2)22(28-24(30)35-16-18-11-8-7-9-12-18)38(32,33)37-21(23(29)34-6)19-13-10-14-20(15-19)27-25(31)36-26(3,4)5/h7-15,17,21-22H,16H2,1-6H3,(H,27,31)(H,28,30)(H,32,33).
What are the key properties of [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid has a molecular weight of 550.55 g/mol, XLogP of 5.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid is sourced from PubChem (CID 87375945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).