6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid

C13H26N2O3 — CID 65286188

IUPAC6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
SMILESCCNCCC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-14-9-8-12(16)15-11(3)7-5-6-10(2)13(17)18/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPZIGIOXBRJKSRB-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.38
Rot. Bonds10

About 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid

6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid (PubChem CID 65286188) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid.

Molecular Properties

Compound Name6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
PubChem CID65286188
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid
SMILESCCNCCC(=O)NC(C)CCCC(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-14-9-8-12(16)15-11(3)7-5-6-10(2)13(17)18/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPZIGIOXBRJKSRB-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[3-(ethylamino)propanoylamino]hexanedioic acid
CID 114006779
6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
(2S)-2-[3-(ethylamino)propanoylamino]pentanoic acid
CID 107565213
4-(ethylamino)-2-methylbutanoic acid
CID 54099328
6-[(4-amino-4-methylpentanoyl)amino]-2-methylheptanoic acid
CID 65286229
3-[3-(ethylamino)propanoylamino]-2-methylpropanoic acid
CID 62836532
(2S,3R)-2-[3-(ethylamino)propanoylamino]-3-hydroxybutanoic acid
CID 104965396
6-(3-aminobutanoylamino)-2-methylheptanoic acid
CID 65286233
2-methyl-6-[[2-(prop-2-ynylamino)acetyl]amino]heptanoic acid
CID 79271455
(2R)-2-[3-(ethylamino)propanoylamino]-5-methoxy-5-oxopentanoic acid
CID 114005141
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915
5-(ethylamino)pentan-2-ylcarbamic acid
CID 87840492

Frequently Asked Questions

What is the IUPAC name of 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid?
The IUPAC name of 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid (CID 65286188) is 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid.
What is the SMILES notation for 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid?
The canonical SMILES for 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid is CCNCCC(=O)NC(C)CCCC(C)C(=O)O.
What is the InChIKey of 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid?
The InChIKey is PZIGIOXBRJKSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-14-9-8-12(16)15-11(3)7-5-6-10(2)13(17)18/h10-11,14H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid?
6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(ethylamino)propanoylamino]-2-methylheptanoic acid is sourced from PubChem (CID 65286188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).