4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid

C15H19NO3 — CID 120552413

IUPAC4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(NC(=O)CCC(=O)O)C(C)C2
InChIInChI=1S/C15H19NO3/c1-9-3-4-11-8-10(2)15(12(11)7-9)16-13(17)5-6-14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXDYMQPCMAMPZFF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.21
Rot. Bonds4

About 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid

4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid (PubChem CID 120552413) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
PubChem CID120552413
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
SMILESCc1ccc2c(c1)C(NC(=O)CCC(=O)O)C(C)C2
InChIInChI=1S/C15H19NO3/c1-9-3-4-11-8-10(2)15(12(11)7-9)16-13(17)5-6-14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyXDYMQPCMAMPZFF-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid (CID 120552413) is 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid is Cc1ccc2c(c1)C(NC(=O)CCC(=O)O)C(C)C2.
What is the InChIKey of 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid?
The InChIKey is XDYMQPCMAMPZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-9-3-4-11-8-10(2)15(12(11)7-9)16-13(17)5-6-14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid?
4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 120552413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).