2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid

C15H20N2O2 — CID 170879782

IUPAC2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
SMILESCCC(C)n1cc(CC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C15H20N2O2/c1-3-10(2)17-9-11(8-13(16)15(18)19)12-6-4-5-7-14(12)17/h4-7,9-10,13H,3,8,16H2,1-2H3,(H,18,19)
InChIKeyAHGFKWBZXVJWLK-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.57
Rot. Bonds5

About 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid

2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid (PubChem CID 170879782) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
PubChem CID170879782
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
SMILESCCC(C)n1cc(CC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C15H20N2O2/c1-3-10(2)17-9-11(8-13(16)15(18)19)12-6-4-5-7-14(12)17/h4-7,9-10,13H,3,8,16H2,1-2H3,(H,18,19)
InChIKeyAHGFKWBZXVJWLK-UHFFFAOYSA-N
XLogP2.57
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
CID 50908581
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 88609118
(4S)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]indol-1-yl]-5-oxopentanoic acid
CID 91291843
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
1-(1-ethylindol-3-yl)propan-2-amine
CID 6484661
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid (CID 170879782) is 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid is CCC(C)n1cc(CC(N)C(=O)O)c2ccccc21.
What is the InChIKey of 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid?
The InChIKey is AHGFKWBZXVJWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-10(2)17-9-11(8-13(16)15(18)19)12-6-4-5-7-14(12)17/h4-7,9-10,13H,3,8,16H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid?
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid is sourced from PubChem (CID 170879782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).