benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate

C22H33NO7 — CID 144528482

IUPACbenzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate
SMILESCC(CN)C(=O)O[C@@H]1C[C@H](O)C(O[C@H](C)CCC(=O)OCc2ccccc2)OC1C
InChIInChI=1S/C22H33NO7/c1-14(12-23)21(26)30-19-11-18(24)22(29-16(19)3)28-15(2)9-10-20(25)27-13-17-7-5-4-6-8-17/h4-8,14-16,18-19,22,24H,9-13,23H2,1-3H3/t14?,15-,16?,18+,19-,22?/m1/s1
InChIKeyLLQSJGUDKDZGMT-BOSPWYMHSA-N
MW423.51 g/mol
LogP1.92
Rot. Bonds10

About benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate

benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate (PubChem CID 144528482) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namebenzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate
PubChem CID144528482
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Namebenzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate
SMILESCC(CN)C(=O)O[C@@H]1C[C@H](O)C(O[C@H](C)CCC(=O)OCc2ccccc2)OC1C
InChIInChI=1S/C22H33NO7/c1-14(12-23)21(26)30-19-11-18(24)22(29-16(19)3)28-15(2)9-10-20(25)27-13-17-7-5-4-6-8-17/h4-8,14-16,18-19,22,24H,9-13,23H2,1-3H3/t14?,15-,16?,18+,19-,22?/m1/s1
InChIKeyLLQSJGUDKDZGMT-BOSPWYMHSA-N
XLogP1.92
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate
CID 143823138
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155384317
benzyl (4S)-4-fluoropentanoate
CID 162416936
(E,8R)-8-[(2R,3S,5R)-3-hydroxy-5-(4-hydroxybenzoyl)oxy-6-methyloxan-2-yl]oxynon-2-enoic acid
CID 90448381
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
2-hex-5-en-2-yloxy-6-methyl-3,5-bis(phenylmethoxy)oxane
CID 123739444
pyridin-3-ylmethyl (E,6R)-6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155326813
(20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
CID 86289709
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate?
The IUPAC name of benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate (CID 144528482) is benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate.
What is the SMILES notation for benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate?
The canonical SMILES for benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate is CC(CN)C(=O)O[C@@H]1C[C@H](O)C(O[C@H](C)CCC(=O)OCc2ccccc2)OC1C.
What is the InChIKey of benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate?
The InChIKey is LLQSJGUDKDZGMT-BOSPWYMHSA-N. The full InChI is InChI=1S/C22H33NO7/c1-14(12-23)21(26)30-19-11-18(24)22(29-16(19)3)28-15(2)9-10-20(25)27-13-17-7-5-4-6-8-17/h4-8,14-16,18-19,22,24H,9-13,23H2,1-3H3/t14?,15-,16?,18+,19-,22?/m1/s1.
What are the key properties of benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate?
benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate has a molecular weight of 423.51 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-[(3S,5R)-5-(3-amino-2-methylpropanoyl)oxy-3-hydroxy-6-methyloxan-2-yl]oxypentanoate is sourced from PubChem (CID 144528482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).