4-(6-aminohexanoylamino)-4-methylheptanedioic acid

C14H26N2O5 — CID 146234237

IUPAC4-(6-aminohexanoylamino)-4-methylheptanedioic acid
SMILESCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCCCCN
InChIInChI=1S/C14H26N2O5/c1-14(8-6-12(18)19,9-7-13(20)21)16-11(17)5-3-2-4-10-15/h2-10,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXFKFIWWSNINNHX-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.11
Rot. Bonds12

About 4-(6-aminohexanoylamino)-4-methylheptanedioic acid

4-(6-aminohexanoylamino)-4-methylheptanedioic acid (PubChem CID 146234237) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(6-aminohexanoylamino)-4-methylheptanedioic acid.

Molecular Properties

Compound Name4-(6-aminohexanoylamino)-4-methylheptanedioic acid
PubChem CID146234237
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name4-(6-aminohexanoylamino)-4-methylheptanedioic acid
SMILESCC(CCC(=O)O)(CCC(=O)O)NC(=O)CCCCCN
InChIInChI=1S/C14H26N2O5/c1-14(8-6-12(18)19,9-7-13(20)21)16-11(17)5-3-2-4-10-15/h2-10,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyXFKFIWWSNINNHX-UHFFFAOYSA-N
XLogP1.11
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
6-(7-aminoheptanoylamino)-4,4-dimethylhexanoic acid
CID 65285837
2-(7-aminoheptanoylamino)-2-methylpentanoic acid
CID 61161031
7-amino-N-(1-hydroxy-2-methylpropan-2-yl)heptanamide
CID 43500036
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
11-aminoundecanoic acid;ethane
CID 144914161
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390
6-aminohexanoic acid;zinc
CID 175049463

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexanoylamino)-4-methylheptanedioic acid?
The IUPAC name of 4-(6-aminohexanoylamino)-4-methylheptanedioic acid (CID 146234237) is 4-(6-aminohexanoylamino)-4-methylheptanedioic acid.
What is the SMILES notation for 4-(6-aminohexanoylamino)-4-methylheptanedioic acid?
The canonical SMILES for 4-(6-aminohexanoylamino)-4-methylheptanedioic acid is CC(CCC(=O)O)(CCC(=O)O)NC(=O)CCCCCN.
What is the InChIKey of 4-(6-aminohexanoylamino)-4-methylheptanedioic acid?
The InChIKey is XFKFIWWSNINNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5/c1-14(8-6-12(18)19,9-7-13(20)21)16-11(17)5-3-2-4-10-15/h2-10,15H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-(6-aminohexanoylamino)-4-methylheptanedioic acid?
4-(6-aminohexanoylamino)-4-methylheptanedioic acid has a molecular weight of 302.37 g/mol, XLogP of 1.11, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminohexanoylamino)-4-methylheptanedioic acid is sourced from PubChem (CID 146234237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).