methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate

C23H29NO6 — CID 139886074

IUPACmethyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](O)[C@H](COC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-15-19(24-22(27)29-14-16-9-6-5-7-10-16)20(25)17-11-8-12-18(13-17)21(26)28-4/h5-13,19-20,25H,14-15H2,1-4H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyKPTVJZNEYPAAEL-VQTJNVASSA-N
MW415.49 g/mol
LogP3.62
Rot. Bonds8

About methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate

methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate (PubChem CID 139886074) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
PubChem CID139886074
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namemethyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](O)[C@H](COC(C)(C)C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-15-19(24-22(27)29-14-16-9-6-5-7-10-16)20(25)17-11-8-12-18(13-17)21(26)28-4/h5-13,19-20,25H,14-15H2,1-4H3,(H,24,27)/t19-,20+/m0/s1
InChIKeyKPTVJZNEYPAAEL-VQTJNVASSA-N
XLogP3.62
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
CID 139886088
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
[(1S)-2-[(2-methylpropan-2-yl)oxy]-1-(phenylmethoxycarbonylamino)ethyl]-triphenylphosphanium tetrafluoroborate
CID 57336997
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
ethyl 3-[(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(phenylmethoxycarbonylamino)propyl]benzoate
CID 155725666
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate?
The IUPAC name of methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate (CID 139886074) is methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate.
What is the SMILES notation for methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate?
The canonical SMILES for methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate is COC(=O)c1cccc([C@@H](O)[C@H](COC(C)(C)C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate?
The InChIKey is KPTVJZNEYPAAEL-VQTJNVASSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)30-15-19(24-22(27)29-14-16-9-6-5-7-10-16)20(25)17-11-8-12-18(13-17)21(26)28-4/h5-13,19-20,25H,14-15H2,1-4H3,(H,24,27)/t19-,20+/m0/s1.
What are the key properties of methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate?
methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate has a molecular weight of 415.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate is sourced from PubChem (CID 139886074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).