4-amino-4-(1H-indol-3-yl)butanoic acid

C12H14N2O2 — CID 82614837

IUPAC4-amino-4-(1H-indol-3-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c13-10(5-6-12(15)16)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,14H,5-6,13H2,(H,15,16)
InChIKeyTVCDHCPWAPEOND-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.03
Rot. Bonds4

About 4-amino-4-(1H-indol-3-yl)butanoic acid

4-amino-4-(1H-indol-3-yl)butanoic acid (PubChem CID 82614837) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-amino-4-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(1H-indol-3-yl)butanoic acid
PubChem CID82614837
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-amino-4-(1H-indol-3-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2O2/c13-10(5-6-12(15)16)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,14H,5-6,13H2,(H,15,16)
InChIKeyTVCDHCPWAPEOND-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
(1S)-1-(1H-indol-3-yl)pentane-1,5-diamine
CID 171217468
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
2-[hydroxy-[1-(1H-indol-3-yl)ethyl]phosphoryl]oxypentanedioic acid
CID 18472790
(1R)-1-(1H-indol-3-yl)hexan-1-amine;hydrochloride
CID 171197968
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2S)-2-amino-2-(4-oxo-1H-quinolin-3-yl)acetic acid
CID 92855801
7-(1H-indol-2-yl)-7-(1H-indol-3-yl)heptanoic acid
CID 66993431
2-amino-2-(1H-indol-3-yl)acetyl chloride
CID 88673710
N'-ethyl-1-(1H-indol-3-yl)ethane-1,2-diamine
CID 116934899
5-fluoro-3-(1H-indol-3-yl)pentanoic acid
CID 175501351

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-amino-4-(1H-indol-3-yl)butanoic acid (CID 82614837) is 4-amino-4-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(1H-indol-3-yl)butanoic acid is NC(CCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-amino-4-(1H-indol-3-yl)butanoic acid?
The InChIKey is TVCDHCPWAPEOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10(5-6-12(15)16)9-7-14-11-4-2-1-3-8(9)11/h1-4,7,10,14H,5-6,13H2,(H,15,16).
What are the key properties of 4-amino-4-(1H-indol-3-yl)butanoic acid?
4-amino-4-(1H-indol-3-yl)butanoic acid has a molecular weight of 218.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 82614837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).