benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate

C35H36NO9P — CID 139340136

IUPACbenzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc(CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H36NO9P/c1-41-46(40,45-31-19-11-18-30(22-31)23-33(37)42-24-27-12-5-2-6-13-27)21-20-32(34(38)43-25-28-14-7-3-8-15-28)36-35(39)44-26-29-16-9-4-10-17-29/h2-19,22,32H,20-21,23-26H2,1H3,(H,36,39)/t32-,46?/m1/s1
InChIKeyHAQUKZPKGNSETF-IRLYDPFISA-N
MW645.65 g/mol
LogP6.62
Rot. Bonds16

About benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate

benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 139340136) has the molecular formula C35H36NO9P and a molecular weight of 645.65 g/mol. Its IUPAC name is benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID139340136
Molecular FormulaC35H36NO9P
Molecular Weight645.65 g/mol
Exact Mass645.21
IUPAC Namebenzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc(CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C35H36NO9P/c1-41-46(40,45-31-19-11-18-30(22-31)23-33(37)42-24-27-12-5-2-6-13-27)21-20-32(34(38)43-25-28-14-7-3-8-15-28)36-35(39)44-26-29-16-9-4-10-17-29/h2-19,22,32H,20-21,23-26H2,1H3,(H,36,39)/t32-,46?/m1/s1
InChIKeyHAQUKZPKGNSETF-IRLYDPFISA-N
XLogP6.62
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[methoxy-(3-nitrophenoxy)phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate
CID 86632040
benzyl (2R)-4-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)butanoate
CID 139327227
(2S)-2-amino-4-[[3-(carboxymethyl)phenoxy]-methoxyphosphoryl]butanoic acid;methane;sulfane
CID 159381825
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 16564846
2-[formyl(phenylmethoxy)amino]-4-[methoxy-[4-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]butanoic acid
CID 91183304
dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-(2-diphenoxyphosphorylethyl)carbamate
CID 59131482
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate (CID 139340136) is benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate is COP(=O)(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)Oc1cccc(CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HAQUKZPKGNSETF-IRLYDPFISA-N. The full InChI is InChI=1S/C35H36NO9P/c1-41-46(40,45-31-19-11-18-30(22-31)23-33(37)42-24-27-12-5-2-6-13-27)21-20-32(34(38)43-25-28-14-7-3-8-15-28)36-35(39)44-26-29-16-9-4-10-17-29/h2-19,22,32H,20-21,23-26H2,1H3,(H,36,39)/t32-,46?/m1/s1.
What are the key properties of benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate?
benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 645.65 g/mol, XLogP of 6.62, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[methoxy-[3-(2-oxo-2-phenylmethoxyethyl)phenoxy]phosphoryl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 139340136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).