(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid

C14H16N2O3 — CID 95466654

IUPAC(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
SMILESCC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9(17)15-12(14(18)19)7-10-8-16(2)13-6-4-3-5-11(10)13/h3-6,8,12H,7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyMADCIARGVFCWEG-GFCCVEGCSA-N
MW260.29 g/mol
LogP1.31
Rot. Bonds4

About (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid

(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 95466654) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
PubChem CID95466654
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
SMILESCC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O
InChIInChI=1S/C14H16N2O3/c1-9(17)15-12(14(18)19)7-10-8-16(2)13-6-4-3-5-11(10)13/h3-6,8,12H,7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyMADCIARGVFCWEG-GFCCVEGCSA-N
XLogP1.31
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
(2R)-2-[(2-aminoacetyl)amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483330
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
fermium;(2S)-3-(1-methylindol-3-yl)-2-(oxomethylamino)propanoic acid
CID 168915547
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126482760
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483037
ethane;3-(1-methylindol-3-yl)-2-[(4-phenylphenyl)methoxycarbonylamino]propanoic acid
CID 91531655
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid (CID 95466654) is (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid is CC(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is MADCIARGVFCWEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)15-12(14(18)19)7-10-8-16(2)13-6-4-3-5-11(10)13/h3-6,8,12H,7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid?
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 95466654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).