2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid

C15H19NO3 — CID 115164248

IUPAC2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccc2c(c1)CCCC2
InChIInChI=1S/C15H19NO3/c1-10(15(18)19)14(17)16-9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,10H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBZHVSDCRQUVYAJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.90
Rot. Bonds4

About 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid

2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid (PubChem CID 115164248) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid
PubChem CID115164248
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccc2c(c1)CCCC2
InChIInChI=1S/C15H19NO3/c1-10(15(18)19)14(17)16-9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,10H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBZHVSDCRQUVYAJ-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
2-amino-3-hydroxy-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)propanamide
CID 115179814
(2S)-N-benzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100509467
2-(methylamino)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)acetamide
CID 82495806
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
1-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)cyclopropane-1-carboxamide
CID 115182209
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-2-amine
CID 43163778
(2R)-N-benzyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100771364
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propylurea
CID 110774865
2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]propanoic acid
CID 43239418
2-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]butanoic acid
CID 115249897

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid (CID 115164248) is 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid is CC(C(=O)O)C(=O)NCc1ccc2c(c1)CCCC2.
What is the InChIKey of 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid?
The InChIKey is BZHVSDCRQUVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(15(18)19)14(17)16-9-11-6-7-12-4-2-3-5-13(12)8-11/h6-8,10H,2-5,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid?
2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 115164248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).