7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid

C14H24N2O4 — CID 118143870

IUPAC7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
SMILESC=C(C)C(=O)NCCCNC(=O)CCCCCC(=O)O
InChIInChI=1S/C14H24N2O4/c1-11(2)14(20)16-10-6-9-15-12(17)7-4-3-5-8-13(18)19/h1,3-10H2,2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyLHLBYRIUGLTDGP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.22
Rot. Bonds11

About 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid

7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid (PubChem CID 118143870) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
PubChem CID118143870
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid
SMILESC=C(C)C(=O)NCCCNC(=O)CCCCCC(=O)O
InChIInChI=1S/C14H24N2O4/c1-11(2)14(20)16-10-6-9-15-12(17)7-4-3-5-8-13(18)19/h1,3-10H2,2H3,(H,15,17)(H,16,20)(H,18,19)
InChIKeyLHLBYRIUGLTDGP-UHFFFAOYSA-N
XLogP1.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methylprop-2-enoylamino)propyl]-10-sulfanyldecanamide
CID 118143798
N-[3-(2-methylprop-2-enoylamino)propyl]hexanamide
CID 22292211
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
10-[3-(methylamino)propylamino]-10-oxodecanoic acid
CID 87169049
6-[6-(6-acetamidohexanoylamino)hexanoylamino]hexanoic acid
CID 59079185
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
N-[3-(2-methylprop-2-enoylamino)propyl]hexacosa-11,13-diynamide
CID 58297943
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
2-methyl-N-[3-(octadecylamino)-3-oxopropyl]prop-2-enamide
CID 176871830

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid?
The IUPAC name of 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid (CID 118143870) is 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid is C=C(C)C(=O)NCCCNC(=O)CCCCCC(=O)O.
What is the InChIKey of 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid?
The InChIKey is LHLBYRIUGLTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-11(2)14(20)16-10-6-9-15-12(17)7-4-3-5-8-13(18)19/h1,3-10H2,2H3,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid?
7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.22, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-methylprop-2-enoylamino)propylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 118143870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).