2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid

C12H16N2O2 — CID 163469996

IUPAC2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid
SMILESCC1=CC=C2NC=C(CC(N)C(=O)O)C2C1
InChIInChI=1S/C12H16N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-3,6,9-10,14H,4-5,13H2,1H3,(H,15,16)
InChIKeyBVTXZOCDGOIQNM-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.13
Rot. Bonds3

About 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid

2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid (PubChem CID 163469996) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid
PubChem CID163469996
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid
SMILESCC1=CC=C2NC=C(CC(N)C(=O)O)C2C1
InChIInChI=1S/C12H16N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-3,6,9-10,14H,4-5,13H2,1H3,(H,15,16)
InChIKeyBVTXZOCDGOIQNM-UHFFFAOYSA-N
XLogP1.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 149153499
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CID 13406788
(2S)-2-amino-3-(2,5-dimethyl-1H-pyrrol-3-yl)propanoic acid
CID 57266974
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
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sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid (CID 163469996) is 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid is CC1=CC=C2NC=C(CC(N)C(=O)O)C2C1.
What is the InChIKey of 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid?
The InChIKey is BVTXZOCDGOIQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-3,6,9-10,14H,4-5,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid?
2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-methyl-3a,4-dihydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 163469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).