2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid

C53H55NO9 — CID 11297438

IUPAC2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C53H55NO9/c1-38(55)54-46(53(56)57)29-44-27-28-45(47(30-44)59-33-40-19-9-3-10-20-40)31-48-50(60-34-41-21-11-4-12-22-41)52(62-36-43-25-15-6-16-26-43)51(61-35-42-23-13-5-14-24-42)49(63-48)37-58-32-39-17-7-2-8-18-39/h2-28,30,46,48-52H,29,31-37H2,1H3,(H,54,55)(H,56,57)/t46?,48-,49+,50-,51+,52+/m0/s1
InChIKeyCWJBNFKFQNDPKC-RJDJDOEBSA-N
MW850.02 g/mol
LogP8.68
Rot. Bonds22

About 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid

2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid (PubChem CID 11297438) has the molecular formula C53H55NO9 and a molecular weight of 850.02 g/mol. Its IUPAC name is 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
PubChem CID11297438
Molecular FormulaC53H55NO9
Molecular Weight850.02 g/mol
Exact Mass849.39
IUPAC Name2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
SMILESCC(=O)NC(Cc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C53H55NO9/c1-38(55)54-46(53(56)57)29-44-27-28-45(47(30-44)59-33-40-19-9-3-10-20-40)31-48-50(60-34-41-21-11-4-12-22-41)52(62-36-43-25-15-6-16-26-43)51(61-35-42-23-13-5-14-24-42)49(63-48)37-58-32-39-17-7-2-8-18-39/h2-28,30,46,48-52H,29,31-37H2,1H3,(H,54,55)(H,56,57)/t46?,48-,49+,50-,51+,52+/m0/s1
InChIKeyCWJBNFKFQNDPKC-RJDJDOEBSA-N
XLogP8.68
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.02
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-acetamido-3-[3-phenylmethoxy-4-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid
CID 101171768
(2R)-2-(methylamino)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 59978820
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 132563700
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 23730048
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid (CID 11297438) is 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid is CC(=O)NC(Cc1ccc(C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is CWJBNFKFQNDPKC-RJDJDOEBSA-N. The full InChI is InChI=1S/C53H55NO9/c1-38(55)54-46(53(56)57)29-44-27-28-45(47(30-44)59-33-40-19-9-3-10-20-40)31-48-50(60-34-41-21-11-4-12-22-41)52(62-36-43-25-15-6-16-26-43)51(61-35-42-23-13-5-14-24-42)49(63-48)37-58-32-39-17-7-2-8-18-39/h2-28,30,46,48-52H,29,31-37H2,1H3,(H,54,55)(H,56,57)/t46?,48-,49+,50-,51+,52+/m0/s1.
What are the key properties of 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid?
2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 850.02 g/mol, XLogP of 8.68, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-phenylmethoxy-4-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 11297438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).