2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid

C16H21NO3 — CID 122066718

IUPAC2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(C)CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-11(15(19)20)14(18)17-10-16(2)9-5-7-12-6-3-4-8-13(12)16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUQHICNIOJPEOE-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.12
Rot. Bonds4

About 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid

2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid (PubChem CID 122066718) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
PubChem CID122066718
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1(C)CCCc2ccccc21
InChIInChI=1S/C16H21NO3/c1-11(15(19)20)14(18)17-10-16(2)9-5-7-12-6-3-4-8-13(12)16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWUQHICNIOJPEOE-UHFFFAOYSA-N
XLogP2.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.12
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

cis-(1R,3S)-1-amino-3-hydroxy-2,2-dimethyl-N-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]cyclobutane-1-carboxamide
CID 166355058
4-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 122032364
(3R)-3-(hydroxymethyl)-N-[[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]piperidine-1-carboxamide
CID 97334309
1-[[(1S)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-[(8R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 97333247
[(1R)-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 94565802
2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid
CID 115164248
(2R)-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95177177
tert-butyl N-[(2R)-1-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methylamino]-1-oxopropan-2-yl]carbamate
CID 95177131
3-[[1-(3-chloro-2-fluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066882
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid (CID 122066718) is 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1(C)CCCc2ccccc21.
What is the InChIKey of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is WUQHICNIOJPEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(15(19)20)14(18)17-10-16(2)9-5-7-12-6-3-4-8-13(12)16/h3-4,6,8,11H,5,7,9-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid?
2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-naphthalen-1-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 122066718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).