2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane

C13H19N3O2 — CID 145142447

IUPAC2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.Nc1cccc2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C11H13N3O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,12-13H2,(H,15,16);1-2H3
InChIKeySCUIRLLZWWKKMH-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.73
Rot. Bonds3

About 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane

2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane (PubChem CID 145142447) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane.

Molecular Properties

Compound Name2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
PubChem CID145142447
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
SMILESCC.Nc1cccc2[nH]cc(CC(N)C(=O)O)c12
InChIInChI=1S/C11H13N3O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,12-13H2,(H,15,16);1-2H3
InChIKeySCUIRLLZWWKKMH-UHFFFAOYSA-N
XLogP1.73
TPSA105.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;ethane
CID 145142426
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
(2S)-2-amino-3-(4-(18F)fluoro-1H-indol-3-yl)propanoic acid
CID 177451224
2-amino-3-(4-ethynyl-1H-indol-3-yl)propanoic acid
CID 122499648
2-amino-3-[4-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451545
(2S)-2-amino-3-(4-pyridin-4-yl-1H-indol-3-yl)propanoic acid
CID 122499510
(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
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane?
The IUPAC name of 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane (CID 145142447) is 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane.
What is the SMILES notation for 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane?
The canonical SMILES for 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane is CC.Nc1cccc2[nH]cc(CC(N)C(=O)O)c12.
What is the InChIKey of 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane?
The InChIKey is SCUIRLLZWWKKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2.C2H6/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16;1-2/h1-3,5,8,14H,4,12-13H2,(H,15,16);1-2H3.
What are the key properties of 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane?
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane has a molecular weight of 249.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane is sourced from PubChem (CID 145142447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).