methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate

C23H28ClNO6 — CID 57341722

IUPACmethyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate
SMILESCCOC(=O)N(Cc1cc(OC)c(OC)cc1CCl)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H28ClNO6/c1-5-31-23(27)25(19(22(26)30-4)11-16-9-7-6-8-10-16)15-18-13-21(29-3)20(28-2)12-17(18)14-24/h6-10,12-13,19H,5,11,14-15H2,1-4H3/t19-/m0/s1
InChIKeyQGONFKJAZSYEDF-IBGZPJMESA-N
MW449.93 g/mol
LogP4.19
Rot. Bonds10

About methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate

methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate (PubChem CID 57341722) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate
PubChem CID57341722
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Namemethyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate
SMILESCCOC(=O)N(Cc1cc(OC)c(OC)cc1CCl)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H28ClNO6/c1-5-31-23(27)25(19(22(26)30-4)11-16-9-7-6-8-10-16)15-18-13-21(29-3)20(28-2)12-17(18)14-24/h6-10,12-13,19H,5,11,14-15H2,1-4H3/t19-/m0/s1
InChIKeyQGONFKJAZSYEDF-IBGZPJMESA-N
XLogP4.19
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
(2R)-N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100590354
N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133258593
(2R)-N-butyl-2-[(2-chlorophenyl)methyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100614046
2-[3-(3,4-dimethoxyphenyl)propanoyl-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132615978
methyl (2R)-3-(1-benzylimidazol-4-yl)-2-[ethoxycarbonyl(ethyl)amino]propanoate
CID 23660208
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214958
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate (CID 57341722) is methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate is CCOC(=O)N(Cc1cc(OC)c(OC)cc1CCl)[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is QGONFKJAZSYEDF-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-5-31-23(27)25(19(22(26)30-4)11-16-9-7-6-8-10-16)15-18-13-21(29-3)20(28-2)12-17(18)14-24/h6-10,12-13,19H,5,11,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 449.93 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(chloromethyl)-4,5-dimethoxyphenyl]methyl-ethoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 57341722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).