ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate

C19H34N2O3 — CID 58997735

IUPACethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1C)C(=O)OCC
InChIInChI=1S/C19H34N2O3/c1-5-9-16(19(23)24-6-2)20-14(4)18(22)21-13(3)12-15-10-7-8-11-17(15)21/h13-17,20H,5-12H2,1-4H3/t13-,14-,15?,16+,17?/m1/s1
InChIKeyMVVUTBGOKOEFRT-HLUWQOEYSA-N
MW338.49 g/mol
LogP2.88
Rot. Bonds7

About ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate

ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate (PubChem CID 58997735) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
PubChem CID58997735
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nameethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1C)C(=O)OCC
InChIInChI=1S/C19H34N2O3/c1-5-9-16(19(23)24-6-2)20-14(4)18(22)21-13(3)12-15-10-7-8-11-17(15)21/h13-17,20H,5-12H2,1-4H3/t13-,14-,15?,16+,17?/m1/s1
InChIKeyMVVUTBGOKOEFRT-HLUWQOEYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate?
The IUPAC name of ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate (CID 58997735) is ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate is CCC[C@H](N[C@H](C)C(=O)N1C2CCCCC2C[C@H]1C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate?
The InChIKey is MVVUTBGOKOEFRT-HLUWQOEYSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-5-9-16(19(23)24-6-2)20-14(4)18(22)21-13(3)12-15-10-7-8-11-17(15)21/h13-17,20H,5-12H2,1-4H3/t13-,14-,15?,16+,17?/m1/s1.
What are the key properties of ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate?
ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate has a molecular weight of 338.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate is sourced from PubChem (CID 58997735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).