4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid

C15H20N2O2 — CID 116938506

IUPAC4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
SMILESCc1[nH]c2ccccc2c1C(N)CC(C)(C)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-9-13(10-6-4-5-7-12(10)17-9)11(16)8-15(2,3)14(18)19/h4-7,11,17H,8,16H2,1-3H3,(H,18,19)
InChIKeyXMKRCLFOJZZBKS-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.98
Rot. Bonds4

About 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid

4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid (PubChem CID 116938506) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
PubChem CID116938506
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid
SMILESCc1[nH]c2ccccc2c1C(N)CC(C)(C)C(=O)O
InChIInChI=1S/C15H20N2O2/c1-9-13(10-6-4-5-7-12(10)17-9)11(16)8-15(2,3)14(18)19/h4-7,11,17H,8,16H2,1-3H3,(H,18,19)
InChIKeyXMKRCLFOJZZBKS-UHFFFAOYSA-N
XLogP2.98
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1R)-3,3,3-trifluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171206848
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811
1-(2-methyl-1H-indol-3-yl)-2-methylsulfanylethanamine
CID 116830290
2-amino-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116850760
4-amino-4-(2-methyl-1H-indol-3-yl)butan-1-ol
CID 116861434
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
(1R)-4-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-amine
CID 171206865
(1S)-3-fluoro-1-(2-methyl-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 171226427
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)hexanoic acid
CID 140944818
methyl (2S)-2-amino-2-(2-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 171206867
N'-ethyl-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 116934901
2,2-dimethyl-3-[methyl-(2-methyl-1H-indol-3-yl)amino]propanoic acid
CID 115136494

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid (CID 116938506) is 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid is Cc1[nH]c2ccccc2c1C(N)CC(C)(C)C(=O)O.
What is the InChIKey of 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid?
The InChIKey is XMKRCLFOJZZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-9-13(10-6-4-5-7-12(10)17-9)11(16)8-15(2,3)14(18)19/h4-7,11,17H,8,16H2,1-3H3,(H,18,19).
What are the key properties of 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid?
4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethyl-4-(2-methyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 116938506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).