methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate

C17H18Cl2N2O2 — CID 22898731

IUPACmethyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(20)9-11-5-7-12(8-6-11)21-10-13-14(18)3-2-4-15(13)19/h2-8,16,21H,9-10,20H2,1H3/t16-/m0/s1
InChIKeySCCGFVZVTQPVAE-INIZCTEOSA-N
MW353.25 g/mol
LogP3.65
Rot. Bonds6

About methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate

methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate (PubChem CID 22898731) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
PubChem CID22898731
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Namemethyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(20)9-11-5-7-12(8-6-11)21-10-13-14(18)3-2-4-15(13)19/h2-8,16,21H,9-10,20H2,1H3/t16-/m0/s1
InChIKeySCCGFVZVTQPVAE-INIZCTEOSA-N
XLogP3.65
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
methyl 2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
CID 14284326
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate (CID 22898731) is methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(NCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate?
The InChIKey is SCCGFVZVTQPVAE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(20)9-11-5-7-12(8-6-11)21-10-13-14(18)3-2-4-15(13)19/h2-8,16,21H,9-10,20H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate?
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate has a molecular weight of 353.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate is sourced from PubChem (CID 22898731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).