methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride

C17H17Cl3N2O3 — CID 23383932

IUPACmethyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.Cl
InChIInChI=1S/C17H16Cl2N2O3.ClH/c1-24-17(23)14(20)9-10-5-7-11(8-6-10)21-16(22)15-12(18)3-2-4-13(15)19;/h2-8,14H,9,20H2,1H3,(H,21,22);1H/t14-;/m0./s1
InChIKeyJOGSMABABGVBQC-UQKRIMTDSA-N
MW403.69 g/mol
LogP3.71
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride

methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride (PubChem CID 23383932) has the molecular formula C17H17Cl3N2O3 and a molecular weight of 403.69 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
PubChem CID23383932
Molecular FormulaC17H17Cl3N2O3
Molecular Weight403.69 g/mol
Exact Mass402.03
IUPAC Namemethyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.Cl
InChIInChI=1S/C17H16Cl2N2O3.ClH/c1-24-17(23)14(20)9-10-5-7-11(8-6-10)21-16(22)15-12(18)3-2-4-13(15)19;/h2-8,14H,9,20H2,1H3,(H,21,22);1H/t14-;/m0./s1
InChIKeyJOGSMABABGVBQC-UQKRIMTDSA-N
XLogP3.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 141060915
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
ethane;methyl 2-amino-3-[4-[(6-chloro-2-methylpyridine-3-carbonyl)amino]phenyl]propanoate
CID 142003127
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl (2S)-2-[[benzyl(propan-2-yl)sulfamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69373855
2,6-dichloro-N-(4-methylphenyl)benzamide
CID 5152296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride (CID 23383932) is methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
The InChIKey is JOGSMABABGVBQC-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3.ClH/c1-24-17(23)14(20)9-10-5-7-11(8-6-10)21-16(22)15-12(18)3-2-4-13(15)19;/h2-8,14H,9,20H2,1H3,(H,21,22);1H/t14-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride has a molecular weight of 403.69 g/mol, XLogP of 3.71, 5 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-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 23383932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).