2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid

C11H22N2O3 — CID 65227373

IUPAC2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
SMILESCCC(CN)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-8(6-12)10(14)13-9(11(15)16)5-7(2)3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBOCMHYWCXONNOK-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.59
Rot. Bonds7

About 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid

2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid (PubChem CID 65227373) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
PubChem CID65227373
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
SMILESCCC(CN)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-8(6-12)10(14)13-9(11(15)16)5-7(2)3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyBOCMHYWCXONNOK-UHFFFAOYSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
2-(aminomethyl)-N-(1-hydroxy-4-methylpentan-2-yl)butanamide
CID 65228765
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
2-(2,3-dimethylpentanoylamino)-4-methylpentanoic acid
CID 20766230
(2R)-2-[(3-amino-2-methoxypropanoyl)amino]-4-methylpentanoic acid
CID 106112659
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 118060725
4-methyl-2-(2-methylpentanoylamino)pentanoic acid
CID 43209722

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid (CID 65227373) is 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid is CCC(CN)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid?
The InChIKey is BOCMHYWCXONNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-8(6-12)10(14)13-9(11(15)16)5-7(2)3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid?
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 65227373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).