3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid

C14H17NO3 — CID 122065562

IUPAC3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(14(17)18)13(16)15-8-11-7-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMJFFJNMNNYXANX-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.55
Rot. Bonds4

About 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid

3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid (PubChem CID 122065562) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
PubChem CID122065562
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCC1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-9(14(17)18)13(16)15-8-11-7-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMJFFJNMNNYXANX-UHFFFAOYSA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.55
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

2-amino-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-phenylacetamide;hydrochloride
CID 119323377
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylamino)-2-methyl-3-oxopropanoic acid
CID 122065770
2-(2,3-dihydro-1H-inden-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 86955228
3-[2-(2,3-dihydro-1H-inden-1-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122015918
4-amino-N-(2,3-dihydro-1H-inden-1-ylmethyl)-3-methoxybutanamide
CID 120592176
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1H-inden-1-ylmethyl)acetamide;hydrochloride
CID 119783179
3-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-hydroxyimino-2-methylpropanamide
CID 77133118
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)acetamide
CID 111484467
2-amino-N-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methylpentanamide;hydrochloride
CID 119783207
1-[(2R)-2-cyclopropyl-1-hydroxypropan-2-yl]-3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl]urea
CID 97227635

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid (CID 122065562) is 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCC1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid?
The InChIKey is MJFFJNMNNYXANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(14(17)18)13(16)15-8-11-7-6-10-4-2-3-5-12(10)11/h2-5,9,11H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid?
3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-1-ylmethylamino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).