(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid

C15H16N2O5 — CID 7097227

IUPAC(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyYRKLGWOHYXIKSF-LBPRGKRZSA-N
MW304.30 g/mol
LogP1.14
Rot. Bonds7

About (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid

(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid (PubChem CID 7097227) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid
PubChem CID7097227
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1
InChIKeyYRKLGWOHYXIKSF-LBPRGKRZSA-N
XLogP1.14
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid (CID 7097227) is (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid?
The InChIKey is YRKLGWOHYXIKSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid?
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid has a molecular weight of 304.30 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioic acid is sourced from PubChem (CID 7097227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).