2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid

C17H17NO6 — CID 67611600

IUPAC2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid
SMILESCOc1ccc2ccccc2c1CCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C17H17NO6/c1-24-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(19)18-15(16(20)21)17(22)23/h2-6,8,15H,7,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyIKBKZDYFGJPRIG-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.43
Rot. Bonds7

About 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid

2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid (PubChem CID 67611600) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid.

Molecular Properties

Compound Name2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid
PubChem CID67611600
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid
SMILESCOc1ccc2ccccc2c1CCC(=O)NC(C(=O)O)C(=O)O
InChIInChI=1S/C17H17NO6/c1-24-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(19)18-15(16(20)21)17(22)23/h2-6,8,15H,7,9H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyIKBKZDYFGJPRIG-UHFFFAOYSA-N
XLogP1.43
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
3-(2-methoxynaphthalen-1-yl)-N-[[(2R)-1-phenylpyrrolidin-2-yl]methyl]propanamide
CID 99883088
2-(2-methoxynaphthalen-1-yl)-2-(prop-2-enylamino)acetic acid
CID 62354053
4-amino-N-[(2-methoxynaphthalen-1-yl)methyl]pentanamide;hydrochloride
CID 120559869
2-[(2-methoxynaphthalen-1-yl)methylamino]-5,5-dimethylhexanoic acid
CID 175558771
2,2,2-trifluoro-N-[2-(2-methoxynaphthalen-1-yl)ethyl]acetamide
CID 11779359
3-(3-chloro-4-methoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]propanamide
CID 55566725
1-(4-cyclopropylidenepiperidin-1-yl)-3-(2-methoxynaphthalen-1-yl)propan-1-one
CID 121186934
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
4-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 82185801
methyl 2-[(2-methoxynaphthalen-1-yl)methylamino]propanoate
CID 60780634
2-(2-methoxynaphthalen-1-yl)-2-(propan-2-ylamino)acetic acid
CID 43754305

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid?
The IUPAC name of 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid (CID 67611600) is 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid.
What is the SMILES notation for 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid?
The canonical SMILES for 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid is COc1ccc2ccccc2c1CCC(=O)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid?
The InChIKey is IKBKZDYFGJPRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-24-13-8-6-10-4-2-3-5-11(10)12(13)7-9-14(19)18-15(16(20)21)17(22)23/h2-6,8,15H,7,9H2,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid?
2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid has a molecular weight of 331.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxynaphthalen-1-yl)propanoylamino]propanedioic acid is sourced from PubChem (CID 67611600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).