methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C25H31NO8 — CID 11662872

IUPACmethyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc(OCc2ccccc2)c(OC(C)=O)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO8/c1-16(27)33-20-14-18(12-13-19(20)32-15-17-10-8-7-9-11-17)22(28)21(23(29)31-6)26(5)24(30)34-25(2,3)4/h7-14,21-22,28H,15H2,1-6H3/t21-,22+/m0/s1
InChIKeyUXFCXNYHNPUEHX-FCHUYYIVSA-N
MW473.52 g/mol
LogP3.63
Rot. Bonds8

About methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 11662872) has the molecular formula C25H31NO8 and a molecular weight of 473.52 g/mol. Its IUPAC name is methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID11662872
Molecular FormulaC25H31NO8
Molecular Weight473.52 g/mol
Exact Mass473.20
IUPAC Namemethyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H]([C@H](O)c1ccc(OCc2ccccc2)c(OC(C)=O)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO8/c1-16(27)33-20-14-18(12-13-19(20)32-15-17-10-8-7-9-11-17)22(28)21(23(29)31-6)26(5)24(30)34-25(2,3)4/h7-14,21-22,28H,15H2,1-6H3/t21-,22+/m0/s1
InChIKeyUXFCXNYHNPUEHX-FCHUYYIVSA-N
XLogP3.63
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3R)-3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 102463393
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
methyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 67862955
methyl (2S,3S)-2-amino-3-(3-chloro-4-phenylmethoxyphenyl)-3-hydroxypropanoate
CID 11256154
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(2R)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid
CID 70401187
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
ethyl (2S)-2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoate;oxalic acid
CID 70351528
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
benzyl (2R)-2-amino-2-[[(2S)-2-(3-iodo-4-methoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]acetate
CID 163672335
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 11662872) is methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H]([C@H](O)c1ccc(OCc2ccccc2)c(OC(C)=O)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is UXFCXNYHNPUEHX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H31NO8/c1-16(27)33-20-14-18(12-13-19(20)32-15-17-10-8-7-9-11-17)22(28)21(23(29)31-6)26(5)24(30)34-25(2,3)4/h7-14,21-22,28H,15H2,1-6H3/t21-,22+/m0/s1.
What are the key properties of methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 473.52 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(3-acetyloxy-4-phenylmethoxyphenyl)-3-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 11662872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).