acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid

C15H18N2O6 — CID 23319769

IUPACacetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
SMILESCC(=O)O.CC(=O)Oc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C13H14N2O4.C2H4O2/c1-7(16)19-9-2-3-12-10(5-9)8(6-15-12)4-11(14)13(17)18;1-2(3)4/h2-3,5-6,11,15H,4,14H2,1H3,(H,17,18);1H3,(H,3,4)
InChIKeyAZOPCRPECPTQIW-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.14
Rot. Bonds4

About acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid

acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid (PubChem CID 23319769) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid.

Molecular Properties

Compound Nameacetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
PubChem CID23319769
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameacetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
SMILESCC(=O)O.CC(=O)Oc1ccc2[nH]cc(CC(N)C(=O)O)c2c1
InChIInChI=1S/C13H14N2O4.C2H4O2/c1-7(16)19-9-2-3-12-10(5-9)8(6-15-12)4-11(14)13(17)18;1-2(3)4/h2-3,5-6,11,15H,4,14H2,1H3,(H,17,18);1H3,(H,3,4)
InChIKeyAZOPCRPECPTQIW-UHFFFAOYSA-N
XLogP1.14
TPSA142.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
[3-[(2S)-2-amino-3-oxopropyl]-1H-indol-5-yl] acetate
CID 57152868
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
CID 91265595
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid?
The IUPAC name of acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid (CID 23319769) is acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid.
What is the SMILES notation for acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid?
The canonical SMILES for acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid is CC(=O)O.CC(=O)Oc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.
What is the InChIKey of acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid?
The InChIKey is AZOPCRPECPTQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4.C2H4O2/c1-7(16)19-9-2-3-12-10(5-9)8(6-15-12)4-11(14)13(17)18;1-2(3)4/h2-3,5-6,11,15H,4,14H2,1H3,(H,17,18);1H3,(H,3,4).
What are the key properties of acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid?
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid has a molecular weight of 322.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid is sourced from PubChem (CID 23319769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).