2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid

C12H24N2O3 — CID 65229352

IUPAC2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
SMILESCCCC(CN)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-8(7-13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBOXKKVDVDWEWKT-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.98
Rot. Bonds6

About 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid

2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 65229352) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
PubChem CID65229352
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
SMILESCCCC(CN)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-5-6-8(7-13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBOXKKVDVDWEWKT-UHFFFAOYSA-N
XLogP0.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
CID 65228808
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
(2R)-2-[2-(aminomethyl)pentanoylamino]-3-hydroxypropanoic acid
CID 80750422
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoic acid
CID 65229351
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
2-[2-(aminomethyl)pentanoylamino]-3-methoxypropanoic acid
CID 81077823
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
2-(aminomethyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)pentanamide
CID 106188010
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205
2-(aminomethyl)-N-ethylsulfonylpentanamide
CID 103306734
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid (CID 65229352) is 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid is CCCC(CN)C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is BOXKKVDVDWEWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-8(7-13)10(15)14-9(11(16)17)12(2,3)4/h8-9H,5-7,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid?
2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 65229352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).