methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate

C21H25NO5 — CID 139886088

IUPACmethyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25NO5/c1-14(2)18(22-21(25)27-13-15-8-5-4-6-9-15)19(23)16-10-7-11-17(12-16)20(24)26-3/h4-12,14,18-19,23H,13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyFQTPGJVTHLMDSA-RBUKOAKNSA-N
MW371.43 g/mol
LogP3.46
Rot. Bonds7

About methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate

methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate (PubChem CID 139886088) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
PubChem CID139886088
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namemethyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25NO5/c1-14(2)18(22-21(25)27-13-15-8-5-4-6-9-15)19(23)16-10-7-11-17(12-16)20(24)26-3/h4-12,14,18-19,23H,13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1
InChIKeyFQTPGJVTHLMDSA-RBUKOAKNSA-N
XLogP3.46
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate with MolForge

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Related Compounds

methyl 3-[(1R,2S)-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propyl]benzoate
CID 139886074
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[(2S,3R)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]carbamate
CID 98010092
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[2-[(3-propan-2-ylbenzoyl)amino]ethyl]carbamate
CID 159867528
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
2-hydroxy-2-(3-methoxycarbonylphenyl)acetic acid
CID 91294705
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate?
The IUPAC name of methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate (CID 139886088) is methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate.
What is the SMILES notation for methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate?
The canonical SMILES for methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate is COC(=O)c1cccc([C@@H](O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1.
What is the InChIKey of methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate?
The InChIKey is FQTPGJVTHLMDSA-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(2)18(22-21(25)27-13-15-8-5-4-6-9-15)19(23)16-10-7-11-17(12-16)20(24)26-3/h4-12,14,18-19,23H,13H2,1-3H3,(H,22,25)/t18-,19+/m0/s1.
What are the key properties of methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate?
methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate has a molecular weight of 371.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S)-1-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butyl]benzoate is sourced from PubChem (CID 139886088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).