2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

C45H50N3O11P — CID 68818250

IUPAC2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESCCOP(=O)(CC(Cc1cc(-c2ccccc2)no1)C(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H50N3O11P/c1-5-56-60(54,40(26-31-15-9-6-10-16-31)47-43(52)55-29-33-17-11-7-12-18-33)30-35(27-37-28-38(48-59-37)34-19-13-8-14-20-34)41(49)46-39(42(50)51)25-32-21-23-36(24-22-32)57-44(53)58-45(2,3)4/h6-24,28,35,39-40H,5,25-27,29-30H2,1-4H3,(H,46,49)(H,47,52)(H,50,51)/t35?,39?,40-,60?/m1/s1
InChIKeyCXVSTHBNEHFGNG-HXJUKCQUSA-N
MW839.88 g/mol
LogP8.44
Rot. Bonds19

About 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid

2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (PubChem CID 68818250) has the molecular formula C45H50N3O11P and a molecular weight of 839.88 g/mol. Its IUPAC name is 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
PubChem CID68818250
Molecular FormulaC45H50N3O11P
Molecular Weight839.88 g/mol
Exact Mass839.32
IUPAC Name2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid
SMILESCCOP(=O)(CC(Cc1cc(-c2ccccc2)no1)C(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C45H50N3O11P/c1-5-56-60(54,40(26-31-15-9-6-10-16-31)47-43(52)55-29-33-17-11-7-12-18-33)30-35(27-37-28-38(48-59-37)34-19-13-8-14-20-34)41(49)46-39(42(50)51)25-32-21-23-36(24-22-32)57-44(53)58-45(2,3)4/h6-24,28,35,39-40H,5,25-27,29-30H2,1-4H3,(H,46,49)(H,47,52)(H,50,51)/t35?,39?,40-,60?/m1/s1
InChIKeyCXVSTHBNEHFGNG-HXJUKCQUSA-N
XLogP8.44
TPSA192.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.88
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[(2-methyl-1-propanoyloxypropoxy)-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 68821714
tert-butyl (2S)-2-benzyl-3-[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 101443831
(2R)-2-[[(2S)-2-[[hydroxy-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18388964
[(2R)-6-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-oxo-1-phenyl-2-(phenylmethoxycarbonylamino)-5-[(3-phenyl-1,2-oxazol-5-yl)methyl]hexan-3-yl]-hydroxy-oxophosphanium
CID 68818792
[(2R)-3-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-[(3-naphthalen-2-yl-1,2-oxazol-5-yl)methyl]-3-oxopropyl]-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 23230147
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
benzyl (3S)-4-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 51050830
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 134312999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The IUPAC name of 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid (CID 68818250) is 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is CCOP(=O)(CC(Cc1cc(-c2ccccc2)no1)C(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
The InChIKey is CXVSTHBNEHFGNG-HXJUKCQUSA-N. The full InChI is InChI=1S/C45H50N3O11P/c1-5-56-60(54,40(26-31-15-9-6-10-16-31)47-43(52)55-29-33-17-11-7-12-18-33)30-35(27-37-28-38(48-59-37)34-19-13-8-14-20-34)41(49)46-39(42(50)51)25-32-21-23-36(24-22-32)57-44(53)58-45(2,3)4/h6-24,28,35,39-40H,5,25-27,29-30H2,1-4H3,(H,46,49)(H,47,52)(H,50,51)/t35?,39?,40-,60?/m1/s1.
What are the key properties of 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid?
2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid has a molecular weight of 839.88 g/mol, XLogP of 8.44, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[ethoxy-[(1R)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoic acid is sourced from PubChem (CID 68818250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).