2-acetamido-3-(1H-indol-2-yl)butanoic acid

C14H16N2O3 — CID 13400352

IUPAC2-acetamido-3-(1H-indol-2-yl)butanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-8(13(14(18)19)15-9(2)17)12-7-10-5-3-4-6-11(10)16-12/h3-8,13,16H,1-2H3,(H,15,17)(H,18,19)
InChIKeyIVLJLELPRUFVPE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.86
Rot. Bonds4

About 2-acetamido-3-(1H-indol-2-yl)butanoic acid

2-acetamido-3-(1H-indol-2-yl)butanoic acid (PubChem CID 13400352) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-acetamido-3-(1H-indol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1H-indol-2-yl)butanoic acid
PubChem CID13400352
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-acetamido-3-(1H-indol-2-yl)butanoic acid
SMILESCC(=O)NC(C(=O)O)C(C)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H16N2O3/c1-8(13(14(18)19)15-9(2)17)12-7-10-5-3-4-6-11(10)16-12/h3-8,13,16H,1-2H3,(H,15,17)(H,18,19)
InChIKeyIVLJLELPRUFVPE-UHFFFAOYSA-N
XLogP1.86
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetamido-3-phenylbutanoic acid
CID 14036079
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
2-[[2-(1H-indole-2-carbonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 44592485
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate
CID 86328534
2-(1H-indol-2-yl)propanal
CID 88965178
2-(1-methylsulfonylethyl)-1H-indole
CID 173051925
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897
2-hydroxy-2-(1H-indol-2-yl)acetate
CID 19833059

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1H-indol-2-yl)butanoic acid?
The IUPAC name of 2-acetamido-3-(1H-indol-2-yl)butanoic acid (CID 13400352) is 2-acetamido-3-(1H-indol-2-yl)butanoic acid.
What is the SMILES notation for 2-acetamido-3-(1H-indol-2-yl)butanoic acid?
The canonical SMILES for 2-acetamido-3-(1H-indol-2-yl)butanoic acid is CC(=O)NC(C(=O)O)C(C)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-acetamido-3-(1H-indol-2-yl)butanoic acid?
The InChIKey is IVLJLELPRUFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8(13(14(18)19)15-9(2)17)12-7-10-5-3-4-6-11(10)16-12/h3-8,13,16H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(1H-indol-2-yl)butanoic acid?
2-acetamido-3-(1H-indol-2-yl)butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1H-indol-2-yl)butanoic acid is sourced from PubChem (CID 13400352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).