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

C18H16N2O3 — CID 706490

IUPAC(2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyWPBCXLCJWLNDPV-INIZCTEOSA-N
MW308.34 g/mol
LogP2.59
Rot. Bonds5

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

(2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid (PubChem CID 706490) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid
PubChem CID706490
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyWPBCXLCJWLNDPV-INIZCTEOSA-N
XLogP2.59
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid (CID 706490) is (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WPBCXLCJWLNDPV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 706490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).