4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid

C12H24N2O4 — CID 145301841

IUPAC4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
SMILESCCC(C)C(C(CC(=O)O)OC)N(C)C(=O)CN
InChIInChI=1S/C12H24N2O4/c1-5-8(2)12(14(3)10(15)7-13)9(18-4)6-11(16)17/h8-9,12H,5-7,13H2,1-4H3,(H,16,17)
InChIKeyIZIGFQQJMXOVRP-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.31
Rot. Bonds8

About 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid

4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid (PubChem CID 145301841) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid.

Molecular Properties

Compound Name4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
PubChem CID145301841
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
SMILESCCC(C)C(C(CC(=O)O)OC)N(C)C(=O)CN
InChIInChI=1S/C12H24N2O4/c1-5-8(2)12(14(3)10(15)7-13)9(18-4)6-11(16)17/h8-9,12H,5-7,13H2,1-4H3,(H,16,17)
InChIKeyIZIGFQQJMXOVRP-UHFFFAOYSA-N
XLogP0.31
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoic acid
CID 10599379
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoic acid
CID 123803754
[1-[[1-[(1-carboxy-2-methoxy-4-methylhexan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-dimethylazanium
CID 20708606
(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoic acid
CID 164953869
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
CID 142398728
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 138546918
3-(dimethylamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,4-dimethylpentanamide
CID 146429271

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid?
The IUPAC name of 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid (CID 145301841) is 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid.
What is the SMILES notation for 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid?
The canonical SMILES for 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid is CCC(C)C(C(CC(=O)O)OC)N(C)C(=O)CN.
What is the InChIKey of 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid?
The InChIKey is IZIGFQQJMXOVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-8(2)12(14(3)10(15)7-13)9(18-4)6-11(16)17/h8-9,12H,5-7,13H2,1-4H3,(H,16,17).
What are the key properties of 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid?
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid is sourced from PubChem (CID 145301841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).