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

C15H26N2O3 — CID 61174640

IUPAC1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-3-9(2)13(16)14(18)17-11-7-5-4-6-10(11)8-12(17)15(19)20/h9-13H,3-8,16H2,1-2H3,(H,19,20)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGWMFZCURHDYQBR-XHFUNPKLSA-N
MW282.38 g/mol
LogP1.60
Rot. Bonds4

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

1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 61174640) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID61174640
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C15H26N2O3/c1-3-9(2)13(16)14(18)17-11-7-5-4-6-10(11)8-12(17)15(19)20/h9-13H,3-8,16H2,1-2H3,(H,19,20)/t9?,10?,11?,12?,13-/m0/s1
InChIKeyGWMFZCURHDYQBR-XHFUNPKLSA-N
XLogP1.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 61174640) is 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCC(C)[C@H](N)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GWMFZCURHDYQBR-XHFUNPKLSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-9(2)13(16)14(18)17-11-7-5-4-6-10(11)8-12(17)15(19)20/h9-13H,3-8,16H2,1-2H3,(H,19,20)/t9?,10?,11?,12?,13-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 61174640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).