methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate

C29H36NO6PS — CID 101209658

IUPACmethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C29H36NO6PS/c1-29(2,3)38(33)30-27(19-28(31)34-4)26-17-15-25(16-18-26)22-37(32,35-20-23-11-7-5-8-12-23)36-21-24-13-9-6-10-14-24/h5-18,27,30H,19-22H2,1-4H3/t27-,38?/m0/s1
InChIKeyZQTHNRWISSDMRY-ZVENJKCTSA-N
MW557.65 g/mol
LogP6.47
Rot. Bonds13

About methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate

methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate (PubChem CID 101209658) has the molecular formula C29H36NO6PS and a molecular weight of 557.65 g/mol. Its IUPAC name is methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
PubChem CID101209658
Molecular FormulaC29H36NO6PS
Molecular Weight557.65 g/mol
Exact Mass557.20
IUPAC Namemethyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate
SMILESCOC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C29H36NO6PS/c1-29(2,3)38(33)30-27(19-28(31)34-4)26-17-15-25(16-18-26)22-37(32,35-20-23-11-7-5-8-12-23)36-21-24-13-9-6-10-14-24/h5-18,27,30H,19-22H2,1-4H3/t27-,38?/m0/s1
InChIKeyZQTHNRWISSDMRY-ZVENJKCTSA-N
XLogP6.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 3-amino-2-dimethoxyphosphoryl-3-phenylpropanoate
CID 88736114
4-Amino-3-bis(phenylmethoxy)phosphoryl-4-phenylbutan-2-one
CID 176899373
(3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoic acid
CID 101209659

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate?
The IUPAC name of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate (CID 101209658) is methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate?
The canonical SMILES for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate is COC(=O)C[C@H](NS(=O)C(C)(C)C)c1ccc(CP(=O)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate?
The InChIKey is ZQTHNRWISSDMRY-ZVENJKCTSA-N. The full InChI is InChI=1S/C29H36NO6PS/c1-29(2,3)38(33)30-27(19-28(31)34-4)26-17-15-25(16-18-26)22-37(32,35-20-23-11-7-5-8-12-23)36-21-24-13-9-6-10-14-24/h5-18,27,30H,19-22H2,1-4H3/t27-,38?/m0/s1.
What are the key properties of methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate?
methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate has a molecular weight of 557.65 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[bis(phenylmethoxy)phosphorylmethyl]phenyl]-3-(tert-butylsulfinylamino)propanoate is sourced from PubChem (CID 101209658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).