4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid

C16H32N2O3 — CID 65227852

IUPAC4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)C(CN)C(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)13(10-17)15(21)18-9-8-12(16(3,4)5)6-7-14(19)20/h11-13H,6-10,17H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyKCYSTDXQILPAOS-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.25
Rot. Bonds9

About 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid

4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid (PubChem CID 65227852) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
PubChem CID65227852
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
SMILESCC(C)C(CN)C(=O)NCCC(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-11(2)13(10-17)15(21)18-9-8-12(16(3,4)5)6-7-14(19)20/h11-13H,6-10,17H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyKCYSTDXQILPAOS-UHFFFAOYSA-N
XLogP2.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(aminomethyl)-3-methylbutanoyl]amino]butanoic acid
CID 65227720
4-[2-[[(2R)-2-aminopentanoyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 107569825
4-[2-[(2-amino-2-methylbutanoyl)amino]ethyl]-5,5-dimethylhexanoic acid
CID 79811017
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065
4-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66003555
5,5-dimethyl-4-[2-(3-methylbut-2-enylcarbamoylamino)ethyl]hexanoic acid
CID 106191403
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
5,5-dimethyl-4-[2-[(2-propoxyacetyl)amino]ethyl]hexanoic acid
CID 107938043
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 65228523
methyl 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]acetate
CID 65229564
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid?
The IUPAC name of 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid (CID 65227852) is 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid.
What is the SMILES notation for 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid?
The canonical SMILES for 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid is CC(C)C(CN)C(=O)NCCC(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid?
The InChIKey is KCYSTDXQILPAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-11(2)13(10-17)15(21)18-9-8-12(16(3,4)5)6-7-14(19)20/h11-13H,6-10,17H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid?
4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid has a molecular weight of 300.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(aminomethyl)-3-methylbutanoyl]amino]ethyl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 65227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).