(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H26N2O5 — CID 73353127

IUPAC(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC[C@H](NCC(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-2-5-11(15(20)21)17-9-14(19)18-12-7-4-3-6-10(12)8-13(18)16(22)23/h10-13,17H,2-9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,12?,13-/m0/s1
InChIKeyJTWNCDACYCOZMD-MVKMKZAISA-N
MW326.39 g/mol
LogP1.07
Rot. Bonds7

About (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 73353127) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID73353127
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC[C@H](NCC(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H26N2O5/c1-2-5-11(15(20)21)17-9-14(19)18-12-7-4-3-6-10(12)8-13(18)16(22)23/h10-13,17H,2-9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,12?,13-/m0/s1
InChIKeyJTWNCDACYCOZMD-MVKMKZAISA-N
XLogP1.07
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 73353127) is (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCC[C@H](NCC(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is JTWNCDACYCOZMD-MVKMKZAISA-N. The full InChI is InChI=1S/C16H26N2O5/c1-2-5-11(15(20)21)17-9-14(19)18-12-7-4-3-6-10(12)8-13(18)16(22)23/h10-13,17H,2-9H2,1H3,(H,20,21)(H,22,23)/t10?,11-,12?,13-/m0/s1.
What are the key properties of (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(1S)-1-carboxybutyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 73353127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).