[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate

C46H49NO8 — CID 140635567

IUPAC[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate
SMILESC[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)OC(=O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C46H49NO8/c1-33(28-35-18-8-3-9-19-35)47-44(48)34(2)54-45(49)42-40(50-29-36-20-10-4-11-21-36)41(51-30-37-22-12-5-13-23-37)43(52-31-38-24-14-6-15-25-38)46(55-42)53-32-39-26-16-7-17-27-39/h3-27,33-34,40-43,46H,28-32H2,1-2H3,(H,47,48)/t33-,34+,40?,41?,42?,43?,46?/m0/s1
InChIKeyIKCVPBXGPZVTOK-KTDRVZJWSA-N
MW743.90 g/mol
LogP7.36
Rot. Bonds18

About [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate

[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 140635567) has the molecular formula C46H49NO8 and a molecular weight of 743.90 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate
PubChem CID140635567
Molecular FormulaC46H49NO8
Molecular Weight743.90 g/mol
Exact Mass743.35
IUPAC Name[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate
SMILESC[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)OC(=O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C46H49NO8/c1-33(28-35-18-8-3-9-19-35)47-44(48)34(2)54-45(49)42-40(50-29-36-20-10-4-11-21-36)41(51-30-37-22-12-5-13-23-37)43(52-31-38-24-14-6-15-25-38)46(55-42)53-32-39-26-16-7-17-27-39/h3-27,33-34,40-43,46H,28-32H2,1-2H3,(H,47,48)/t33-,34+,40?,41?,42?,43?,46?/m0/s1
InChIKeyIKCVPBXGPZVTOK-KTDRVZJWSA-N
XLogP7.36
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Related Compounds

1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
(2S,3R,4R,5S)-N-(2-methylsulfanylphenyl)-3,4,5-tris(phenylmethoxy)oxolane-2-carboxamide
CID 177442623
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
CID 14393012
2-methoxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanone
CID 71619662
methyl 3,4,5-tris(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 129274139
N-[hydroxy-[(2S,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 90113505
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate (CID 140635567) is [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate is C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)OC(=O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is IKCVPBXGPZVTOK-KTDRVZJWSA-N. The full InChI is InChI=1S/C46H49NO8/c1-33(28-35-18-8-3-9-19-35)47-44(48)34(2)54-45(49)42-40(50-29-36-20-10-4-11-21-36)41(51-30-37-22-12-5-13-23-37)43(52-31-38-24-14-6-15-25-38)46(55-42)53-32-39-26-16-7-17-27-39/h3-27,33-34,40-43,46H,28-32H2,1-2H3,(H,47,48)/t33-,34+,40?,41?,42?,43?,46?/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate?
[(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 743.90 g/mol, XLogP of 7.36, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2S)-1-phenylpropan-2-yl]amino]propan-2-yl] 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 140635567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).