methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate

C22H26N2O6 — CID 40812712

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O6/c1-14-5-7-15(8-6-14)22(27)23-13-20(25)24-17(12-21(26)30-4)16-9-10-18(28-2)19(11-16)29-3/h5-11,17H,12-13H2,1-4H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyYPEAOTQEFFMQDO-KRWDZBQOSA-N
MW414.46 g/mol
LogP2.16
Rot. Bonds9

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate (PubChem CID 40812712) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
PubChem CID40812712
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H26N2O6/c1-14-5-7-15(8-6-14)22(27)23-13-20(25)24-17(12-21(26)30-4)16-9-10-18(28-2)19(11-16)29-3/h5-11,17H,12-13H2,1-4H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyYPEAOTQEFFMQDO-KRWDZBQOSA-N
XLogP2.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-[[2-[(3,4-diethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440713
methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46657480
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate (CID 40812712) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate is COC(=O)C[C@H](NC(=O)CNC(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate?
The InChIKey is YPEAOTQEFFMQDO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14-5-7-15(8-6-14)22(27)23-13-20(25)24-17(12-21(26)30-4)16-9-10-18(28-2)19(11-16)29-3/h5-11,17H,12-13H2,1-4H3,(H,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate has a molecular weight of 414.46 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 40812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).