2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid

C13H26N2O4 — CID 115432700

IUPAC2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid
SMILESCCC(CC)(CN)C(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-13(5-2,9-14)12(18)15-10(11(16)17)7-6-8-19-3/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCUOXHMGHAULAPF-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.75
Rot. Bonds10

About 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid (PubChem CID 115432700) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid
PubChem CID115432700
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid
SMILESCCC(CC)(CN)C(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-4-13(5-2,9-14)12(18)15-10(11(16)17)7-6-8-19-3/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyCUOXHMGHAULAPF-UHFFFAOYSA-N
XLogP0.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824456
(2R)-2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107825290
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147
5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybutanoic acid
CID 65267314
5-methoxy-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 81086247
5-methoxy-2-(2,2,3,3-tetrafluoropropylcarbamoylamino)pentanoic acid
CID 106295178
2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-5-methoxypentanoic acid
CID 106279260
2-(4-aminopentanoylamino)-5-methoxypentanoic acid
CID 81077924
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-3-phenylpropanoic acid
CID 115432257

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid (CID 115432700) is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid is CCC(CC)(CN)C(=O)NC(CCCOC)C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid?
The InChIKey is CUOXHMGHAULAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-4-13(5-2,9-14)12(18)15-10(11(16)17)7-6-8-19-3/h10H,4-9,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid?
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid has a molecular weight of 274.36 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-5-methoxypentanoic acid is sourced from PubChem (CID 115432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).