methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate

C22H25NO4 — CID 51724240

IUPACmethyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-13-8-10-16(11-9-13)19(12-20(24)26-4)23-22(25)18-7-5-6-17-14(2)15(3)27-21(17)18/h5-11,14-15,19H,12H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1
InChIKeyYYWSKOQFZSSXIP-DOXZYTNZSA-N
MW367.45 g/mol
LogP3.91
Rot. Bonds5

About methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate

methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 51724240) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID51724240
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4/c1-13-8-10-16(11-9-13)19(12-20(24)26-4)23-22(25)18-7-5-6-17-14(2)15(3)27-21(17)18/h5-11,14-15,19H,12H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1
InChIKeyYYWSKOQFZSSXIP-DOXZYTNZSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55501332
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
N-(3-hydroxy-4-methoxybutyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 103877084
methyl 3-[(2-methylcyclopropanecarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 42920466
methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
CID 124822180
N-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 43500722
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
methyl 3-(4-methylphenyl)-3-[(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)amino]propanoate
CID 42937719
N-(4-hydroxypentyl)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 107300275
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl 3-[(3-chloro-2-methylbenzoyl)amino]-3-pyridin-4-ylpropanoate
CID 119050142

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate (CID 51724240) is methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate is COC(=O)C[C@H](NC(=O)c1cccc2c1O[C@@H](C)[C@@H]2C)c1ccc(C)cc1.
What is the InChIKey of methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is YYWSKOQFZSSXIP-DOXZYTNZSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13-8-10-16(11-9-13)19(12-20(24)26-4)23-22(25)18-7-5-6-17-14(2)15(3)27-21(17)18/h5-11,14-15,19H,12H2,1-4H3,(H,23,25)/t14-,15-,19-/m0/s1.
What are the key properties of methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate?
methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 367.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(2S,3R)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 51724240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).