2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal

C23H47N3O5 — CID 158267524

IUPAC2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal
SMILESCC(C)CCCC=O.COC(C)CCCC(N)C#N.COC(C)CCC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O.C8H17NO3.C7H14O/c1-7(11-2)4-3-5-8(10)6-9;1-6(12-2)4-3-5-7(9)8(10)11;1-7(2)5-3-4-6-8/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);6-7H,3-5H2,1-2H3/t;6?,7-;/m.0./s1
InChIKeyGIQCBLRDKLBMEB-FNHQBQTKSA-N
MW445.65 g/mol
LogP3.66
Rot. Bonds15

About 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal

2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal (PubChem CID 158267524) has the molecular formula C23H47N3O5 and a molecular weight of 445.65 g/mol. Its IUPAC name is 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal.

Molecular Properties

Compound Name2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal
PubChem CID158267524
Molecular FormulaC23H47N3O5
Molecular Weight445.65 g/mol
Exact Mass445.35
IUPAC Name2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal
SMILESCC(C)CCCC=O.COC(C)CCCC(N)C#N.COC(C)CCC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O.C8H17NO3.C7H14O/c1-7(11-2)4-3-5-8(10)6-9;1-6(12-2)4-3-5-7(9)8(10)11;1-7(2)5-3-4-6-8/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);6-7H,3-5H2,1-2H3/t;6?,7-;/m.0./s1
InChIKeyGIQCBLRDKLBMEB-FNHQBQTKSA-N
XLogP3.66
TPSA148.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-methoxyheptanenitrile;(2R)-2-amino-6-methylheptanoic acid;6,6-dimethoxyhexanal
CID 157440259
2-amino-6-oxohexanoic acid;1,1-diethoxyethane
CID 87538679
2-amino-21-methyldocosanoic acid
CID 10926747
(2S)-2-amino-5-methylhexanoic acid;hydrate
CID 141394996
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
2,6-diaminoheptanedioic acid
CID 865
(2S)-2,6-diamino-22-methyl-7-oxotricosanoic acid
CID 154419020
7-methoxy-3-methyloctanal
CID 71429921
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
(2S)-2-amino-7-hydroxy-6-methoxyheptanoic acid
CID 58488948
2-methyl-6-oxohexanoic acid
CID 19986900
2-amino-4-methoxypentanoic acid
CID 21255646

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal?
The IUPAC name of 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal (CID 158267524) is 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal.
What is the SMILES notation for 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal?
The canonical SMILES for 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal is CC(C)CCCC=O.COC(C)CCCC(N)C#N.COC(C)CCC[C@H](N)C(=O)O.
What is the InChIKey of 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal?
The InChIKey is GIQCBLRDKLBMEB-FNHQBQTKSA-N. The full InChI is InChI=1S/C8H16N2O.C8H17NO3.C7H14O/c1-7(11-2)4-3-5-8(10)6-9;1-6(12-2)4-3-5-7(9)8(10)11;1-7(2)5-3-4-6-8/h7-8H,3-5,10H2,1-2H3;6-7H,3-5,9H2,1-2H3,(H,10,11);6-7H,3-5H2,1-2H3/t;6?,7-;/m.0./s1.
What are the key properties of 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal?
2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal has a molecular weight of 445.65 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methoxyheptanenitrile;(2S)-2-amino-6-methoxyheptanoic acid;5-methylhexanal is sourced from PubChem (CID 158267524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).