(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid

C15H16N2O4 — CID 22796013

IUPAC(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc2ccccc2n1C(C)=O)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-9(18)16-13(15(20)21)8-12-7-11-5-3-4-6-14(11)17(12)10(2)19/h3-7,13H,8H2,1-2H3,(H,16,18)(H,20,21)/t13-/m0/s1
InChIKeyXOZJENYAHLEHKU-ZDUSSCGKSA-N
MW288.30 g/mol
LogP1.43
Rot. Bonds4

About (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid

(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid (PubChem CID 22796013) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid
PubChem CID22796013
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1cc2ccccc2n1C(C)=O)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-9(18)16-13(15(20)21)8-12-7-11-5-3-4-6-14(11)17(12)10(2)19/h3-7,13H,8H2,1-2H3,(H,16,18)(H,20,21)/t13-/m0/s1
InChIKeyXOZJENYAHLEHKU-ZDUSSCGKSA-N
XLogP1.43
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54846693
1-(2-octylindol-1-yl)ethanone
CID 16726259
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
methyl 2-(1-acetylindol-2-yl)-3-phenylpropanoate
CID 162402063
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
2-acetamido-3-(benzimidazol-1-yl)propanoic acid
CID 64583290
(2R)-2-acetamido-3-(3-phenoxyphenyl)propanoic acid
CID 124585346
(2S)-2-acetamido-3-(3-acetylphenyl)propanoic acid
CID 167735603
(2R)-2-(carbazole-9-carbonylamino)-3-naphthalen-2-ylpropanoic acid
CID 147501226
(2R)-2-acetamido-3-(1-tritylimidazol-4-yl)propanoic acid
CID 98008916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid (CID 22796013) is (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid is CC(=O)N[C@@H](Cc1cc2ccccc2n1C(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid?
The InChIKey is XOZJENYAHLEHKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-9(18)16-13(15(20)21)8-12-7-11-5-3-4-6-14(11)17(12)10(2)19/h3-7,13H,8H2,1-2H3,(H,16,18)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid?
(2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1-acetylindol-2-yl)propanoic acid is sourced from PubChem (CID 22796013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).