methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate

C22H22N2O4 — CID 20624071

IUPACmethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
SMILESCOCC(NC(=O)c1ccc(N)cc1-c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C22H22N2O4/c1-27-13-20(22(26)28-2)24-21(25)18-11-10-15(23)12-19(18)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,20H,13,23H2,1-2H3,(H,24,25)
InChIKeyAJMOYUOSGHBGED-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.01
Rot. Bonds6

About methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate

methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate (PubChem CID 20624071) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
PubChem CID20624071
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate
SMILESCOCC(NC(=O)c1ccc(N)cc1-c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C22H22N2O4/c1-27-13-20(22(26)28-2)24-21(25)18-11-10-15(23)12-19(18)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,20H,13,23H2,1-2H3,(H,24,25)
InChIKeyAJMOYUOSGHBGED-UHFFFAOYSA-N
XLogP3.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-4-methoxybutanoate
CID 20624075
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-cyclohexylpropanoate
CID 20624069
methyl (2S)-2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methylpentanoate
CID 59948895
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-methoxypropanoate
CID 91203599
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
methyl (2S)-4-methyl-2-[[2-naphthalen-1-yl-4-(pyridin-4-ylmethylamino)benzoyl]amino]pentanoate
CID 10600813
ethyl (2S)-4-methyl-2-[(2-naphthalen-1-yl-4-nitrobenzoyl)amino]pentanoate
CID 10598947
methyl (2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-ethoxypropanoate
CID 69431961
(2S)-2-[(3-aminonaphthalene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoic acid
CID 141145790
methyl (2S)-4-amino-4-methylsulfanyl-2-(naphthalene-1-carbonylamino)butanoate;hydrochloride
CID 67565270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate?
The IUPAC name of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate (CID 20624071) is methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate.
What is the SMILES notation for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate?
The canonical SMILES for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate is COCC(NC(=O)c1ccc(N)cc1-c1cccc2ccccc12)C(=O)OC.
What is the InChIKey of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate?
The InChIKey is AJMOYUOSGHBGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-27-13-20(22(26)28-2)24-21(25)18-11-10-15(23)12-19(18)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,20H,13,23H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate?
methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate has a molecular weight of 378.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-2-naphthalen-1-ylbenzoyl)amino]-3-methoxypropanoate is sourced from PubChem (CID 20624071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).