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

C13H14N2O3 — CID 700653

IUPAC(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyDZTHIGRZJZPRDV-LBPRGKRZSA-N
MW246.27 g/mol
LogP1.30
Rot. Bonds4

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

(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid (PubChem CID 700653) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
PubChem CID700653
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyDZTHIGRZJZPRDV-LBPRGKRZSA-N
XLogP1.30
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid (CID 700653) is (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is DZTHIGRZJZPRDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 700653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).