methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate

C22H22N2O4 — CID 18518046

IUPACmethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1O
InChIInChI=1S/C22H22N2O4/c1-28-22(27)12-19(24-21(26)13-23)18-10-9-15(11-20(18)25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11,19,25H,12-13,23H2,1H3,(H,24,26)
InChIKeyQCKXUJQGKGZAEV-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.89
Rot. Bonds6

About methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate

methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate (PubChem CID 18518046) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate
PubChem CID18518046
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1O
InChIInChI=1S/C22H22N2O4/c1-28-22(27)12-19(24-21(26)13-23)18-10-9-15(11-20(18)25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11,19,25H,12-13,23H2,1H3,(H,24,26)
InChIKeyQCKXUJQGKGZAEV-UHFFFAOYSA-N
XLogP2.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
CID 18518025
CID 70011382
CID 70011382
methyl 3-[(2-aminoacetyl)amino]-3-[4-(3-chlorophenyl)phenyl]propanoate;hydrochloride
CID 18518133
ethyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-5-methylphenyl)propanoate
CID 54698700
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
dimethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 54389865
methyl 3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 3770582
methyl (3S)-3-(furan-2-carbonylamino)-3-naphthalen-1-ylpropanoate
CID 40632655
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 18518152
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl (3S)-3-amino-3-(4-methylnaphthalen-1-yl)propanoate
CID 171242625

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate (CID 18518046) is methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate is COC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1O.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate?
The InChIKey is QCKXUJQGKGZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-22(27)12-19(24-21(26)13-23)18-10-9-15(11-20(18)25)17-8-4-6-14-5-2-3-7-16(14)17/h2-11,19,25H,12-13,23H2,1H3,(H,24,26).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate?
methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate has a molecular weight of 378.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate is sourced from PubChem (CID 18518046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).