3-amino-4-(1-methylindol-3-yl)butanoic acid

C13H16N2O2 — CID 53487335

IUPAC3-amino-4-(1-methylindol-3-yl)butanoic acid
SMILESCn1cc(CC(N)CC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O2/c1-15-8-9(6-10(14)7-13(16)17)11-4-2-3-5-12(11)15/h2-5,8,10H,6-7,14H2,1H3,(H,16,17)
InChIKeyKVNQDSZTNZOZAA-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.52
Rot. Bonds4

About 3-amino-4-(1-methylindol-3-yl)butanoic acid

3-amino-4-(1-methylindol-3-yl)butanoic acid (PubChem CID 53487335) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-4-(1-methylindol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(1-methylindol-3-yl)butanoic acid
PubChem CID53487335
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-4-(1-methylindol-3-yl)butanoic acid
SMILESCn1cc(CC(N)CC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O2/c1-15-8-9(6-10(14)7-13(16)17)11-4-2-3-5-12(11)15/h2-5,8,10H,6-7,14H2,1H3,(H,16,17)
InChIKeyKVNQDSZTNZOZAA-UHFFFAOYSA-N
XLogP1.52
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2S)-2-hydroxy-5-methyl-1-(1-methylindol-3-yl)hexan-3-one
CID 154573734
(2S)-2-amino-4,4-dimethyl-1-(1-methylindol-3-yl)pentan-3-one;ethane;molecular hydrogen
CID 177060885
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
3-amino-4-naphthalen-1-ylbutanoic acid
CID 53395054

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1-methylindol-3-yl)butanoic acid?
The IUPAC name of 3-amino-4-(1-methylindol-3-yl)butanoic acid (CID 53487335) is 3-amino-4-(1-methylindol-3-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-(1-methylindol-3-yl)butanoic acid?
The canonical SMILES for 3-amino-4-(1-methylindol-3-yl)butanoic acid is Cn1cc(CC(N)CC(=O)O)c2ccccc21.
What is the InChIKey of 3-amino-4-(1-methylindol-3-yl)butanoic acid?
The InChIKey is KVNQDSZTNZOZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15-8-9(6-10(14)7-13(16)17)11-4-2-3-5-12(11)15/h2-5,8,10H,6-7,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-(1-methylindol-3-yl)butanoic acid?
3-amino-4-(1-methylindol-3-yl)butanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1-methylindol-3-yl)butanoic acid is sourced from PubChem (CID 53487335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).