methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate

C27H26Cl3NO5 — CID 101386396

IUPACmethyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(Cl)cc(OCc2ccccc2)cc1Cl)N(Cc1ccc(OC)cc1)C(=O)CCl
InChIInChI=1S/C27H26Cl3NO5/c1-34-20-10-8-18(9-11-20)16-31(26(32)15-28)25(27(33)35-2)14-22-23(29)12-21(13-24(22)30)36-17-19-6-4-3-5-7-19/h3-13,25H,14-17H2,1-2H3/t25-/m0/s1
InChIKeyJKNJNHDVRWMZCV-VWLOTQADSA-N
MW550.87 g/mol
LogP5.93
Rot. Bonds11

About methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate (PubChem CID 101386396) has the molecular formula C27H26Cl3NO5 and a molecular weight of 550.87 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
PubChem CID101386396
Molecular FormulaC27H26Cl3NO5
Molecular Weight550.87 g/mol
Exact Mass549.09
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1c(Cl)cc(OCc2ccccc2)cc1Cl)N(Cc1ccc(OC)cc1)C(=O)CCl
InChIInChI=1S/C27H26Cl3NO5/c1-34-20-10-8-18(9-11-20)16-31(26(32)15-28)25(27(33)35-2)14-22-23(29)12-21(13-24(22)30)36-17-19-6-4-3-5-7-19/h3-13,25H,14-17H2,1-2H3/t25-/m0/s1
InChIKeyJKNJNHDVRWMZCV-VWLOTQADSA-N
XLogP5.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
methyl (2S)-3-(2-chloro-4-phenylmethoxyphenyl)-2-ethoxypropanoate
CID 68616300
methyl (2S)-2-[benzyl-(2-chloroacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 11474608
N-benzyl-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133236311
N-[(2,4-dichlorophenyl)methyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133236648
2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150726
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 133236412
2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 133236716
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
2-[(2,4-dichlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132623433

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate (CID 101386396) is methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1c(Cl)cc(OCc2ccccc2)cc1Cl)N(Cc1ccc(OC)cc1)C(=O)CCl.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate?
The InChIKey is JKNJNHDVRWMZCV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26Cl3NO5/c1-34-20-10-8-18(9-11-20)16-31(26(32)15-28)25(27(33)35-2)14-22-23(29)12-21(13-24(22)30)36-17-19-6-4-3-5-7-19/h3-13,25H,14-17H2,1-2H3/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate has a molecular weight of 550.87 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(2,6-dichloro-4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 101386396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).