2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

C12H22N2O5 — CID 82786905

IUPAC2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(CN)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)8(6-13)11(16)14-9(12(17)18)4-5-10(15)19-3/h7-9H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVZCGJVKAAIEAQW-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.26
Rot. Bonds8

About 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid

2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (PubChem CID 82786905) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
PubChem CID82786905
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C(CN)C(C)C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-7(2)8(6-13)11(16)14-9(12(17)18)4-5-10(15)19-3/h7-9H,4-6,13H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVZCGJVKAAIEAQW-UHFFFAOYSA-N
XLogP-0.26
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065
(2R)-5-amino-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 107830332
2-[(4-amino-2-methylbutanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787220
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344
2-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 82781084
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 103930427
(2S)-2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824122
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
(2R)-2-[(3-amino-4-methylpentanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824435
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid (CID 82786905) is 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)C(CN)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is VZCGJVKAAIEAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)8(6-13)11(16)14-9(12(17)18)4-5-10(15)19-3/h7-9H,4-6,13H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid?
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).