6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid

C13H26N2O3 — CID 65289945

IUPAC6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCCCCNC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-4-8-15-12(16)10-14-9-7-11(2)5-6-13(17)18/h11,14H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyARJZVBYLOMMFDA-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.38
Rot. Bonds11

About 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid

6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid (PubChem CID 65289945) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
PubChem CID65289945
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
SMILESCCCCNC(=O)CNCCC(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-4-8-15-12(16)10-14-9-7-11(2)5-6-13(17)18/h11,14H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyARJZVBYLOMMFDA-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
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

4-methyl-6-[[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]amino]hexanoic acid
CID 65289853
4-methyl-6-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]hexanoic acid
CID 65287156
4-methyl-6-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]hexanoic acid
CID 65289786
4-methyl-6-[[2-oxo-2-(pentan-3-ylamino)ethyl]amino]hexanoic acid
CID 65287842
6-[[1-(butylamino)-1-oxopropan-2-yl]amino]-4-methylhexanoic acid
CID 65287702
2-(3-methylbutylamino)-N-pentylacetamide
CID 109005799
3-[[2-(butylamino)-2-oxoethyl]amino]-N-propan-2-ylpropanamide
CID 112685288
6-[[2-(ethoxycarbonylamino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65287399
2-[[15-(butylamino)-15-oxopentadecyl]amino]acetic acid
CID 175446512
2-[[10-(butylamino)-10-oxodecyl]amino]acetic acid
CID 175230910
4,8-dimethyldodecanoic acid
CID 5282617
N-pentyl-2-(pentylamino)acetamide
CID 109005932

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The IUPAC name of 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid (CID 65289945) is 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The canonical SMILES for 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid is CCCCNC(=O)CNCCC(C)CCC(=O)O.
What is the InChIKey of 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
The InChIKey is ARJZVBYLOMMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-4-8-15-12(16)10-14-9-7-11(2)5-6-13(17)18/h11,14H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid?
6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(butylamino)-2-oxoethyl]amino]-4-methylhexanoic acid is sourced from PubChem (CID 65289945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).