5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid

C15H30N2O3 — CID 82847041

IUPAC5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CCC(CCN)C(C)C
InChIInChI=1S/C15H30N2O3/c1-11(2)13(9-10-16)7-8-14(18)17-12(3)5-4-6-15(19)20/h11-13H,4-10,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRCCCOMZOHVOHEU-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.15
Rot. Bonds11

About 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid

5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid (PubChem CID 82847041) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid
PubChem CID82847041
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CCC(CCN)C(C)C
InChIInChI=1S/C15H30N2O3/c1-11(2)13(9-10-16)7-8-14(18)17-12(3)5-4-6-15(19)20/h11-13H,4-10,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyRCCCOMZOHVOHEU-UHFFFAOYSA-N
XLogP2.15
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(6-amino-4-methylhexanoyl)amino]hexanoic acid
CID 82847592
4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide
CID 107219019
5-[(2-aminoacetyl)amino]hexanoic acid
CID 82846044
(2R)-2-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]-4-methylpentanoic acid
CID 78992738
5-[[2-(2-aminoethoxy)acetyl]amino]hexanoic acid
CID 82846274
5-[[2-[(2-aminoacetyl)amino]acetyl]amino]hexanoic acid
CID 82847762
5-[3-(propan-2-ylamino)propanoylamino]hexanoic acid
CID 82846309
5-[(3-amino-3-phenylpropanoyl)amino]hexanoic acid
CID 82846293
5-[(2-methylsulfanylacetyl)amino]hexanoic acid
CID 82854400
N-(4-aminobutan-2-yl)-4-methylpentanamide
CID 62092208
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
5-(3-methylpentanoylamino)hexanoic acid
CID 114873856

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid?
The IUPAC name of 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid (CID 82847041) is 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid.
What is the SMILES notation for 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid?
The canonical SMILES for 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid is CC(CCCC(=O)O)NC(=O)CCC(CCN)C(C)C.
What is the InChIKey of 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid?
The InChIKey is RCCCOMZOHVOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-11(2)13(9-10-16)7-8-14(18)17-12(3)5-4-6-15(19)20/h11-13H,4-10,16H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid?
5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid has a molecular weight of 286.42 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid is sourced from PubChem (CID 82847041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).