3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid

C12H24N2O3 — CID 86038590

IUPAC3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
SMILESCC(N)C(=O)NCC(CC(=O)O)C(C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)8(3)10(5-11(15)16)6-14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLVECIMWSHBTUHV-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.83
Rot. Bonds7

About 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid

3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid (PubChem CID 86038590) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
PubChem CID86038590
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
SMILESCC(N)C(=O)NCC(CC(=O)O)C(C)C(C)C
InChIInChI=1S/C12H24N2O3/c1-7(2)8(3)10(5-11(15)16)6-14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyLVECIMWSHBTUHV-UHFFFAOYSA-N
XLogP0.83
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethylhexanoic acid
CID 87610111
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
(3R,4R,5R)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609290
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
CID 87609243
3-[[(2R)-2-aminopropanoyl]amino]butanoic acid
CID 78973363
2-[[[(2R)-2-aminopropanoyl]amino]methyl]butanoic acid
CID 65224335
(2S)-2-amino-N-(2-methylbutyl)propanamide
CID 59620908
(2S)-2-amino-N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]propanamide;dihydrochloride
CID 18651575
3-[[(2R)-2-aminopropanoyl]amino]-2-methoxypropanoic acid
CID 106109032
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
3-amino-4,5,6-trimethylheptanoic acid
CID 11367460
(2S)-2-amino-N-(2-hydroxybutyl)propanamide
CID 104866791

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid?
The IUPAC name of 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid (CID 86038590) is 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid.
What is the SMILES notation for 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid?
The canonical SMILES for 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid is CC(N)C(=O)NCC(CC(=O)O)C(C)C(C)C.
What is the InChIKey of 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid?
The InChIKey is LVECIMWSHBTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-7(2)8(3)10(5-11(15)16)6-14-12(17)9(4)13/h7-10H,5-6,13H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid?
3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid is sourced from PubChem (CID 86038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).