3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid

C14H26N2O4 — CID 60831935

IUPAC3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(=O)NCCCCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H26N2O4/c1-11(2)16(10-8-14(19)20)13(18)7-5-4-6-9-15-12(3)17/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyAGKOZQHCOBQHRZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.39
Rot. Bonds10

About 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid

3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid (PubChem CID 60831935) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
PubChem CID60831935
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
SMILESCC(=O)NCCCCCC(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C14H26N2O4/c1-11(2)16(10-8-14(19)20)13(18)7-5-4-6-9-15-12(3)17/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyAGKOZQHCOBQHRZ-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylhexanamide
CID 43573628
3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
CID 60832281
ethyl 2-[6-acetamidohexanoyl(propan-2-yl)amino]acetate
CID 61022176
6-acetamidohexanoic acid;methane
CID 163527023
2-[6-acetamidohexanoyl(methyl)amino]propanoic acid
CID 55096871
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
6-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]hexanoic acid
CID 55000606
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 119198365
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
5-(6-acetamidohexanoylamino)-4-methylpentanoic acid
CID 82682930
N-(8-oxononyl)acetamide
CID 58114719
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
CID 66556285

Frequently Asked Questions

What is the IUPAC name of 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid (CID 60831935) is 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid is CC(=O)NCCCCCC(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is AGKOZQHCOBQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-11(2)16(10-8-14(19)20)13(18)7-5-4-6-9-15-12(3)17/h11H,4-10H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid?
3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60831935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).