2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid

C13H22N2O3 — CID 73128317

IUPAC2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid
SMILESCC1CC=NC1C(=O)CCCCCC(N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-7-8-15-12(9)11(16)6-4-2-3-5-10(14)13(17)18/h8-10,12H,2-7,14H2,1H3,(H,17,18)
InChIKeyVJWMTVGRDWAMBN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.40
Rot. Bonds8

About 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid

2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid (PubChem CID 73128317) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid.

Molecular Properties

Compound Name2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid
PubChem CID73128317
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid
SMILESCC1CC=NC1C(=O)CCCCCC(N)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-9-7-8-15-12(9)11(16)6-4-2-3-5-10(14)13(17)18/h8-10,12H,2-7,14H2,1H3,(H,17,18)
InChIKeyVJWMTVGRDWAMBN-UHFFFAOYSA-N
XLogP1.40
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-8-[(2R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-8-oxooctanoic acid
CID 153063327
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-amino-9,10-dioxoundecanoic acid
CID 123227009
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-9-methyl-8-methylidenedec-9-enoic acid
CID 147476332
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
2-amino-7,8,9-trioxodecanoic acid
CID 59658358
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-amino-21-methyldocosanoic acid
CID 10926747
2,10,10-triaminodecanoic acid
CID 141091504

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid?
The IUPAC name of 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid (CID 73128317) is 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid.
What is the SMILES notation for 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid?
The canonical SMILES for 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid is CC1CC=NC1C(=O)CCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid?
The InChIKey is VJWMTVGRDWAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9-7-8-15-12(9)11(16)6-4-2-3-5-10(14)13(17)18/h8-10,12H,2-7,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid?
2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-methyl-3,4-dihydro-2H-pyrrol-2-yl)-8-oxooctanoic acid is sourced from PubChem (CID 73128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).