2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid

C13H26N2O3 — CID 79798556

IUPAC2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC(CN)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-13(4,12(17)18)15-11(16)7-10(8-14)6-9(2)3/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBTJMAMBDYFITIP-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.37
Rot. Bonds8

About 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid

2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid (PubChem CID 79798556) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
PubChem CID79798556
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC(CN)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-13(4,12(17)18)15-11(16)7-10(8-14)6-9(2)3/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyBTJMAMBDYFITIP-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[3-(aminomethyl)-5-methylhexanoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430292
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351
(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
CID 106255431
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
(3S)-3-(aminomethyl)-N-ethylsulfonyl-5-methylhexanamide
CID 103307051
2-[4-(2-aminoethyl)heptanoylamino]-2-methylbutanoic acid
CID 79798912
(3S)-3-(aminomethyl)-5-methyl-N-propylsulfonylhexanamide
CID 103307564
3-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152806
5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
CID 103870685
(3S)-3-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylhexanamide
CID 114150065
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid (CID 79798556) is 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CC(CN)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid?
The InChIKey is BTJMAMBDYFITIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-13(4,12(17)18)15-11(16)7-10(8-14)6-9(2)3/h9-10H,5-8,14H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid?
2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79798556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).