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

C22H22N2O3 — CID 18518025

IUPACmethyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C22H22N2O3/c1-27-22(26)13-20(24-21(25)14-23)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,20H,13-14,23H2,1H3,(H,24,25)
InChIKeyHORDMVBNQUNPLM-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.19
Rot. Bonds6

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

methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate (PubChem CID 18518025) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
PubChem CID18518025
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C22H22N2O3/c1-27-22(26)13-20(24-21(25)14-23)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,20H,13-14,23H2,1H3,(H,24,25)
InChIKeyHORDMVBNQUNPLM-UHFFFAOYSA-N
XLogP3.19
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]-3-(2-hydroxy-4-naphthalen-1-ylphenyl)propanoate
CID 18518046
methyl 3-[(2-aminoacetyl)amino]-3-[4-(3-chlorophenyl)phenyl]propanoate;hydrochloride
CID 18518133
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
[5-[[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[[3-methoxy-1-(4-naphthalen-1-ylphenyl)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]-pyridin-2-ylcarbamic acid
CID 123594282
methyl (3R)-3-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]-3-phenylpropanoate
CID 9333199
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162756177
methyl (3S)-3-[(2-aminoacetyl)amino]-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoate
CID 157046783
methyl 3-[(2-aminoacetyl)amino]-3-(4-phenylphenyl)propanoate;methyl 3-(4-phenylphenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate;hydrochloride
CID 159855902
methyl (3S)-4-[[(1S)-1-[4-(4-hydroxynaphthalen-1-yl)phenyl]-3-methoxy-3-oxopropyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 155330927

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The IUPAC name of methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate (CID 18518025) is methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate is COC(=O)CC(NC(=O)CN)c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate?
The InChIKey is HORDMVBNQUNPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-27-22(26)13-20(24-21(25)14-23)17-11-9-16(10-12-17)19-8-4-6-15-5-2-3-7-18(15)19/h2-12,20H,13-14,23H2,1H3,(H,24,25).
What are the key properties of methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate?
methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate has a molecular weight of 362.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-aminoacetyl)amino]-3-(4-naphthalen-1-ylphenyl)propanoate is sourced from PubChem (CID 18518025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).