methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate

C22H27NO5 — CID 11361143

IUPACmethyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@H](O)CCCCOCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-27-22(26)20(23-21(25)18-12-6-3-7-13-18)19(24)14-8-9-15-28-16-17-10-4-2-5-11-17/h2-7,10-13,19-20,24H,8-9,14-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyUCMJMZZUMYYVTK-UXHICEINSA-N
MW385.46 g/mol
LogP2.71
Rot. Bonds11

About methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate

methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate (PubChem CID 11361143) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
PubChem CID11361143
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namemethyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@H](O)CCCCOCc1ccccc1
InChIInChI=1S/C22H27NO5/c1-27-22(26)20(23-21(25)18-12-6-3-7-13-18)19(24)14-8-9-15-28-16-17-10-4-2-5-11-17/h2-7,10-13,19-20,24H,8-9,14-16H2,1H3,(H,23,25)/t19-,20+/m1/s1
InChIKeyUCMJMZZUMYYVTK-UXHICEINSA-N
XLogP2.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
methyl (2R,3R)-2-benzamido-3-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 135065937
tert-butyl (2S)-2-benzamido-3-hydroxynonanoate
CID 101351639
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoate
CID 101384316
methyl 3-hydroxy-2-(2-phenylmethoxyethyl)pentanoate
CID 134539051
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate?
The IUPAC name of methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate (CID 11361143) is methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate.
What is the SMILES notation for methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate?
The canonical SMILES for methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate is COC(=O)[C@@H](NC(=O)c1ccccc1)[C@H](O)CCCCOCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate?
The InChIKey is UCMJMZZUMYYVTK-UXHICEINSA-N. The full InChI is InChI=1S/C22H27NO5/c1-27-22(26)20(23-21(25)18-12-6-3-7-13-18)19(24)14-8-9-15-28-16-17-10-4-2-5-11-17/h2-7,10-13,19-20,24H,8-9,14-16H2,1H3,(H,23,25)/t19-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate?
methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate has a molecular weight of 385.46 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-benzamido-3-hydroxy-7-phenylmethoxyheptanoate is sourced from PubChem (CID 11361143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).