(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C38H47N3O10 — CID 102068558

IUPAC(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N3O10/c1-25(42)39-32-34(49-23-28-18-12-7-13-19-28)33(48-22-27-16-10-6-11-17-27)30(24-47-21-26-14-8-5-9-15-26)50-35(32)41-31(43)20-29(36(44)45)40-37(46)51-38(2,3)4/h5-19,29-30,32-35H,20-24H2,1-4H3,(H,39,42)(H,40,46)(H,41,43)(H,44,45)/t29-,30+,32+,33+,34+,35+/m0/s1
InChIKeyCJCQSKDXUBXVQZ-RWZMVZPKSA-N
MW705.81 g/mol
LogP4.09
Rot. Bonds16

About (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 102068558) has the molecular formula C38H47N3O10 and a molecular weight of 705.81 g/mol. Its IUPAC name is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID102068558
Molecular FormulaC38H47N3O10
Molecular Weight705.81 g/mol
Exact Mass705.33
IUPAC Name(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H47N3O10/c1-25(42)39-32-34(49-23-28-18-12-7-13-19-28)33(48-22-27-16-10-6-11-17-27)30(24-47-21-26-14-8-5-9-15-26)50-35(32)41-31(43)20-29(36(44)45)40-37(46)51-38(2,3)4/h5-19,29-30,32-35H,20-24H2,1-4H3,(H,39,42)(H,40,46)(H,41,43)(H,44,45)/t29-,30+,32+,33+,34+,35+/m0/s1
InChIKeyCJCQSKDXUBXVQZ-RWZMVZPKSA-N
XLogP4.09
TPSA170.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.81
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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 (E,2S)-6-[(2R,3S,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 101204137
(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
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11457430
methyl (2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11400562
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876
N-[(2R,3S,4R,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 124526322
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 102068558) is (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is CJCQSKDXUBXVQZ-RWZMVZPKSA-N. The full InChI is InChI=1S/C38H47N3O10/c1-25(42)39-32-34(49-23-28-18-12-7-13-19-28)33(48-22-27-16-10-6-11-17-27)30(24-47-21-26-14-8-5-9-15-26)50-35(32)41-31(43)20-29(36(44)45)40-37(46)51-38(2,3)4/h5-19,29-30,32-35H,20-24H2,1-4H3,(H,39,42)(H,40,46)(H,41,43)(H,44,45)/t29-,30+,32+,33+,34+,35+/m0/s1.
What are the key properties of (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 705.81 g/mol, XLogP of 4.09, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 102068558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).