2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

C21H27N3O3 — CID 102048680

IUPAC2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC1C=C(NC(Cc2c[nH]c3ccccc23)C(=O)O)C2(CCCCCC2)O1
InChIInChI=1S/C21H27N3O3/c22-19-12-18(21(27-19)9-5-1-2-6-10-21)24-17(20(25)26)11-14-13-23-16-8-4-3-7-15(14)16/h3-4,7-8,12-13,17,19,23-24H,1-2,5-6,9-11,22H2,(H,25,26)
InChIKeyOQSANJTXLZQWEM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.05
Rot. Bonds5

About 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 102048680) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID102048680
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESNC1C=C(NC(Cc2c[nH]c3ccccc23)C(=O)O)C2(CCCCCC2)O1
InChIInChI=1S/C21H27N3O3/c22-19-12-18(21(27-19)9-5-1-2-6-10-21)24-17(20(25)26)11-14-13-23-16-8-4-3-7-15(14)16/h3-4,7-8,12-13,17,19,23-24H,1-2,5-6,9-11,22H2,(H,25,26)
InChIKeyOQSANJTXLZQWEM-UHFFFAOYSA-N
XLogP3.05
TPSA100.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174607016
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990
2-(1-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 70019941
2-(cyclopropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 68626670
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(oxiran-2-ylmethylamino)propanoic acid
CID 153333033
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2-aminoethylamino)-3-(1H-indol-3-yl)propanoic acid
CID 75310465
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
CID 162746379
(2S)-2-(cyclopropylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 61187372

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 102048680) is 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is NC1C=C(NC(Cc2c[nH]c3ccccc23)C(=O)O)C2(CCCCCC2)O1.
What is the InChIKey of 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OQSANJTXLZQWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c22-19-12-18(21(27-19)9-5-1-2-6-10-21)24-17(20(25)26)11-14-13-23-16-8-4-3-7-15(14)16/h3-4,7-8,12-13,17,19,23-24H,1-2,5-6,9-11,22H2,(H,25,26).
What are the key properties of 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-oxaspiro[4.6]undec-3-en-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 102048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).