2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid

C14H28N2O3 — CID 18721525

IUPAC2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C(C)C(=O)NCCCN(C)C
InChIInChI=1S/C14H28N2O3/c1-6-10(2)12(14(18)19)11(3)13(17)15-8-7-9-16(4)5/h10-12H,6-9H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyBUPYXACXRIAURH-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.44
Rot. Bonds9

About 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid

2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid (PubChem CID 18721525) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid
PubChem CID18721525
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid
SMILESCCC(C)C(C(=O)O)C(C)C(=O)NCCCN(C)C
InChIInChI=1S/C14H28N2O3/c1-6-10(2)12(14(18)19)11(3)13(17)15-8-7-9-16(4)5/h10-12H,6-9H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyBUPYXACXRIAURH-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid?
The IUPAC name of 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid (CID 18721525) is 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid?
The canonical SMILES for 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid is CCC(C)C(C(=O)O)C(C)C(=O)NCCCN(C)C.
What is the InChIKey of 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid?
The InChIKey is BUPYXACXRIAURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-6-10(2)12(14(18)19)11(3)13(17)15-8-7-9-16(4)5/h10-12H,6-9H2,1-5H3,(H,15,17)(H,18,19).
What are the key properties of 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid?
2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propylamino]-1-oxopropan-2-yl]-3-methylpentanoic acid is sourced from PubChem (CID 18721525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).