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

C17H18Cl2N2O2 — CID 129363549

IUPACmethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(9-11-5-7-12(20)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
InChIKeyFQWCEXNLYIPQLG-INIZCTEOSA-N
MW353.25 g/mol
LogP3.45
Rot. Bonds6

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

methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate (PubChem CID 129363549) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
PubChem CID129363549
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Namemethyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N)cc1)NCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(9-11-5-7-12(20)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
InChIKeyFQWCEXNLYIPQLG-INIZCTEOSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-aminophenyl)propanoate
CID 175234743
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dimethoxybenzoyl)amino]propanoate
CID 20640313
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
3-[[(2R)-3-(4-aminophenyl)-1-methoxy-1-oxopropan-2-yl]amino]propane-1-sulfonic acid
CID 59771621
methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 167765633
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate (CID 129363549) is methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate is COC(=O)[C@H](Cc1ccc(N)cc1)NCc1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate?
The InChIKey is FQWCEXNLYIPQLG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-23-17(22)16(9-11-5-7-12(20)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)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate?
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate has a molecular weight of 353.25 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate is sourced from PubChem (CID 129363549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).