methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate

C28H33NO7 — CID 11677658

IUPACmethyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C28H33NO7/c1-33-23-15-13-22(14-16-23)29-24(19-35-17-20-9-5-3-6-10-20)27(25(30)26(31)28(32)34-2)36-18-21-11-7-4-8-12-21/h3-16,24-27,29-31H,17-19H2,1-2H3/t24-,25-,26-,27+/m1/s1
InChIKeyNYEPEFNTRILNOO-CWTOASCOSA-N
MW495.57 g/mol
LogP3.17
Rot. Bonds14

About methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate

methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate (PubChem CID 11677658) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
PubChem CID11677658
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Namemethyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate
SMILESCOC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1
InChIInChI=1S/C28H33NO7/c1-33-23-15-13-22(14-16-23)29-24(19-35-17-20-9-5-3-6-10-20)27(25(30)26(31)28(32)34-2)36-18-21-11-7-4-8-12-21/h3-16,24-27,29-31H,17-19H2,1-2H3/t24-,25-,26-,27+/m1/s1
InChIKeyNYEPEFNTRILNOO-CWTOASCOSA-N
XLogP3.17
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E,4R,5R)-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hex-2-enoate
CID 102178394
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(3S,4S)-3-azido-4-(4-methoxyanilino)-5-phenylmethoxypentan-2-one
CID 102385284
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
methyl (2S,3R)-2-hydroxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 102470524
ethyl (2S,3S)-2-(4-methoxyanilino)-4-oxo-3-phenylmethoxybutanoate
CID 11451165
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate?
The IUPAC name of methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate (CID 11677658) is methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate.
What is the SMILES notation for methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate?
The canonical SMILES for methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate is COC(=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)[C@@H](COCc1ccccc1)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate?
The InChIKey is NYEPEFNTRILNOO-CWTOASCOSA-N. The full InChI is InChI=1S/C28H33NO7/c1-33-23-15-13-22(14-16-23)29-24(19-35-17-20-9-5-3-6-10-20)27(25(30)26(31)28(32)34-2)36-18-21-11-7-4-8-12-21/h3-16,24-27,29-31H,17-19H2,1-2H3/t24-,25-,26-,27+/m1/s1.
What are the key properties of methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate?
methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate has a molecular weight of 495.57 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5R)-2,3-dihydroxy-5-(4-methoxyanilino)-4,6-bis(phenylmethoxy)hexanoate is sourced from PubChem (CID 11677658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).