methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate

C25H28N2O5 — CID 22094893

IUPACmethyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2cccc(OCCCCN)c2cc1O
InChIInChI=1S/C25H28N2O5/c1-31-25(30)21(14-17-8-3-2-4-9-17)27-24(29)20-15-18-10-7-11-23(19(18)16-22(20)28)32-13-6-5-12-26/h2-4,7-11,15-16,21,28H,5-6,12-14,26H2,1H3,(H,27,29)
InChIKeyJRMLFUQAHRLEOE-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.18
Rot. Bonds10

About methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate

methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate (PubChem CID 22094893) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
PubChem CID22094893
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc2cccc(OCCCCN)c2cc1O
InChIInChI=1S/C25H28N2O5/c1-31-25(30)21(14-17-8-3-2-4-9-17)27-24(29)20-15-18-10-7-11-23(19(18)16-22(20)28)32-13-6-5-12-26/h2-4,7-11,15-16,21,28H,5-6,12-14,26H2,1H3,(H,27,29)
InChIKeyJRMLFUQAHRLEOE-UHFFFAOYSA-N
XLogP3.18
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[4-(4-aminobutoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 59932446
methyl 2-[[4-(5-aminopentoxy)-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094890
methyl 2-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 69207158
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl 2-[(3,5-dihydroxynaphthalene-2-carbonyl)amino]-3-hydroxypropanoate
CID 10125583
methyl (2S)-2-[[4-[(Z)-2-[4-(aminomethyl)phenyl]ethenyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 139721386
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
methyl 2-[[2-hydroxy-4-[4-(methylamino)butyl]benzoyl]amino]-3-phenylpropanoate
CID 22169076
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate (CID 22094893) is methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc2cccc(OCCCCN)c2cc1O.
What is the InChIKey of methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JRMLFUQAHRLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-25(30)21(14-17-8-3-2-4-9-17)27-24(29)20-15-18-10-7-11-23(19(18)16-22(20)28)32-13-6-5-12-26/h2-4,7-11,15-16,21,28H,5-6,12-14,26H2,1H3,(H,27,29).
What are the key properties of methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate?
methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 436.51 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-aminobutoxy)-3-hydroxynaphthalene-2-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).