benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

C25H29NO9 — CID 14505078

IUPACbenzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCO[C@@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)C(=O)CO)O1
InChIInChI=1S/C25H29NO9/c1-15(28)26-20-18(29)13-25(33-2,35-23(20)21(31)19(30)14-27)24(32)34-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,20-23,27,29,31H,13-14H2,1-2H3,(H,26,28)/t18-,20+,21+,23+,25-/m0/s1
InChIKeyTYLRVKXXBHMSEV-FNQNERLXSA-N
MW487.51 g/mol
LogP0.24
Rot. Bonds9

About benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate

benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (PubChem CID 14505078) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
PubChem CID14505078
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Namebenzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
SMILESCO[C@@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)C(=O)CO)O1
InChIInChI=1S/C25H29NO9/c1-15(28)26-20-18(29)13-25(33-2,35-23(20)21(31)19(30)14-27)24(32)34-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,20-23,27,29,31H,13-14H2,1-2H3,(H,26,28)/t18-,20+,21+,23+,25-/m0/s1
InChIKeyTYLRVKXXBHMSEV-FNQNERLXSA-N
XLogP0.24
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

benzhydryl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-methoxyoxane-2-carboxylate
CID 14505088
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[(2-anilino-2-oxoacetyl)amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 122185466
(2S,4S,5R,6R)-5-benzamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44583544
5-acetamido-4-hydroxy-6-(2-hydroxyacetyl)-2-methoxyoxane-2-carboxylic acid
CID 90979854
methyl (2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-5-oxononyl]-4-hydroxy-2-methoxyoxane-2-carboxylate
CID 157352520
5-acetamido-6-[3-[5-acetamido-2-carboxy-6-(1,2-dihydroxybutyl)-4-hydroxyoxan-2-yl]oxy-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 164764589
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
CID 122185465
methyl 5-acetamido-2-chloro-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 165340144
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The IUPAC name of benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate (CID 14505078) is benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate.
What is the SMILES notation for benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The canonical SMILES for benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is CO[C@@]1(C(=O)OC(c2ccccc2)c2ccccc2)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)C(=O)CO)O1.
What is the InChIKey of benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
The InChIKey is TYLRVKXXBHMSEV-FNQNERLXSA-N. The full InChI is InChI=1S/C25H29NO9/c1-15(28)26-20-18(29)13-25(33-2,35-23(20)21(31)19(30)14-27)24(32)34-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,20-23,27,29,31H,13-14H2,1-2H3,(H,26,28)/t18-,20+,21+,23+,25-/m0/s1.
What are the key properties of benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate?
benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate has a molecular weight of 487.51 g/mol, XLogP of 0.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S,4S,5R,6R)-5-acetamido-6-[(1S)-1,3-dihydroxy-2-oxopropyl]-4-hydroxy-2-methoxyoxane-2-carboxylate is sourced from PubChem (CID 14505078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).