2-amino-4-(1H-indol-4-yl)butanoic acid

C12H14N2O2 — CID 69406659

IUPAC2-amino-4-(1H-indol-4-yl)butanoic acid
SMILESNC(CCc1cccc2[nH]ccc12)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)5-4-8-2-1-3-11-9(8)6-7-14-11/h1-3,6-7,10,14H,4-5,13H2,(H,15,16)
InChIKeyGHKKIXUJIVFRRC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.51
Rot. Bonds4

About 2-amino-4-(1H-indol-4-yl)butanoic acid

2-amino-4-(1H-indol-4-yl)butanoic acid (PubChem CID 69406659) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(1H-indol-4-yl)butanoic acid
PubChem CID69406659
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-amino-4-(1H-indol-4-yl)butanoic acid
SMILESNC(CCc1cccc2[nH]ccc12)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)5-4-8-2-1-3-11-9(8)6-7-14-11/h1-3,6-7,10,14H,4-5,13H2,(H,15,16)
InChIKeyGHKKIXUJIVFRRC-UHFFFAOYSA-N
XLogP1.51
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
CID 140978088
2-amino-3-(5-hydroxy-1H-indol-4-yl)propanoic acid
CID 121221701
2-amino-N-(1H-indol-4-yl)-4-pyridin-4-ylbutanamide
CID 167743849
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
benzyl 2-(1H-indol-4-yl)acetate
CID 143599585

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-(1H-indol-4-yl)butanoic acid (CID 69406659) is 2-amino-4-(1H-indol-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-(1H-indol-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-(1H-indol-4-yl)butanoic acid is NC(CCc1cccc2[nH]ccc12)C(=O)O.
What is the InChIKey of 2-amino-4-(1H-indol-4-yl)butanoic acid?
The InChIKey is GHKKIXUJIVFRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10(12(15)16)5-4-8-2-1-3-11-9(8)6-7-14-11/h1-3,6-7,10,14H,4-5,13H2,(H,15,16).
What are the key properties of 2-amino-4-(1H-indol-4-yl)butanoic acid?
2-amino-4-(1H-indol-4-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-4-yl)butanoic acid is sourced from PubChem (CID 69406659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).