benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate

C20H23NO6 — CID 135071512

IUPACbenzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
SMILESCOc1c(O)cc(C[C@@H](C=O)NC(=O)OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C20H23NO6/c1-13-18(25-2)15(10-17(23)19(13)26-3)9-16(11-22)21-20(24)27-12-14-7-5-4-6-8-14/h4-8,10-11,16,23H,9,12H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyROKKCSJHRSRTHR-INIZCTEOSA-N
MW373.41 g/mol
LogP2.75
Rot. Bonds8

About benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 135071512) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
PubChem CID135071512
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namebenzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate
SMILESCOc1c(O)cc(C[C@@H](C=O)NC(=O)OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C20H23NO6/c1-13-18(25-2)15(10-17(23)19(13)26-3)9-16(11-22)21-20(24)27-12-14-7-5-4-6-8-14/h4-8,10-11,16,23H,9,12H2,1-3H3,(H,21,24)/t16-/m0/s1
InChIKeyROKKCSJHRSRTHR-INIZCTEOSA-N
XLogP2.75
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate 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

benzyl N-[(2S)-1-oxo-3-[2-(2-phenylethyl)phenyl]propan-2-yl]carbamate
CID 54196079
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]carbamate
CID 18385467
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate (CID 135071512) is benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate is COc1c(O)cc(C[C@@H](C=O)NC(=O)OCc2ccccc2)c(OC)c1C.
What is the InChIKey of benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is ROKKCSJHRSRTHR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13-18(25-2)15(10-17(23)19(13)26-3)9-16(11-22)21-20(24)27-12-14-7-5-4-6-8-14/h4-8,10-11,16,23H,9,12H2,1-3H3,(H,21,24)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 373.41 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135071512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).