2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid

C13H15N3O3 — CID 166609016

IUPAC2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cc(N)ccc12)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyNGARTJDVSJZSOR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.88
Rot. Bonds4

About 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid

2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid (PubChem CID 166609016) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
PubChem CID166609016
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1c[nH]c2cc(N)ccc12)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4,14H2,1H3,(H,16,17)(H,18,19)
InChIKeyNGARTJDVSJZSOR-UHFFFAOYSA-N
XLogP0.88
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.88
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-acetamido-3-(6-methoxy-1H-indol-3-yl)propanoic acid
CID 22309405
2-acetamido-3-(5-bromo-6-chloro-1H-indol-3-yl)propanoic acid
CID 166609238
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
2-(6-amino-1H-indol-3-yl)-N-methylacetamide
CID 155392040
(2R)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986994
(2S)-2-(but-2-ynoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 107986555
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-acetamido-3-(7-iodo-1H-indol-3-yl)propanoic acid
CID 11574284
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-acetamido-3-[5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-indol-3-yl]propanoic acid
CID 167891871

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid (CID 166609016) is 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid is CC(=O)NC(Cc1c[nH]c2cc(N)ccc12)C(=O)O.
What is the InChIKey of 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid?
The InChIKey is NGARTJDVSJZSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(17)16-12(13(18)19)4-8-6-15-11-5-9(14)2-3-10(8)11/h2-3,5-6,12,15H,4,14H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid?
2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(6-amino-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 166609016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).