methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

C35H35F3NO7P — CID 101209661

IUPACmethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C35H35F3NO7P/c1-43-32(40)22-31(39-33(41)34(44-2,35(36,37)38)30-16-10-5-11-17-30)29-20-18-28(19-21-29)25-47(42,45-23-26-12-6-3-7-13-26)46-24-27-14-8-4-9-15-27/h3-21,31H,22-25H2,1-2H3,(H,39,41)/t31-,34+/m0/s1
InChIKeyCRJNLZWQVCREII-AFPLUKJUSA-N
MW669.63 g/mol
LogP7.64
Rot. Bonds15

About methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (PubChem CID 101209661) has the molecular formula C35H35F3NO7P and a molecular weight of 669.63 g/mol. Its IUPAC name is methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
PubChem CID101209661
Molecular FormulaC35H35F3NO7P
Molecular Weight669.63 g/mol
Exact Mass669.21
IUPAC Namemethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C35H35F3NO7P/c1-43-32(40)22-31(39-33(41)34(44-2,35(36,37)38)30-16-10-5-11-17-30)29-20-18-28(19-21-29)25-47(42,45-23-26-12-6-3-7-13-26)46-24-27-14-8-4-9-15-27/h3-21,31H,22-25H2,1-2H3,(H,39,41)/t31-,34+/m0/s1
InChIKeyCRJNLZWQVCREII-AFPLUKJUSA-N
XLogP7.64
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.63
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate 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

methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
CID 101209658
(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 3-phenyl-3-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoate
CID 47013808
(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
CID 10069650
(2R)-3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-methoxy-2-phenylpropanamide
CID 53388067
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
(2R)-N-[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 101097136

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (CID 101209661) is methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The InChIKey is CRJNLZWQVCREII-AFPLUKJUSA-N. The full InChI is InChI=1S/C35H35F3NO7P/c1-43-32(40)22-31(39-33(41)34(44-2,35(36,37)38)30-16-10-5-11-17-30)29-20-18-28(19-21-29)25-47(42,45-23-26-12-6-3-7-13-26)46-24-27-14-8-4-9-15-27/h3-21,31H,22-25H2,1-2H3,(H,39,41)/t31-,34+/m0/s1.
What are the key properties of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate has a molecular weight of 669.63 g/mol, XLogP of 7.64, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 101209661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).