4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid

C9H18N2O3 — CID 56942187

IUPAC4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCN
InChIInChI=1S/C9H18N2O3/c1-6(7(2)9(13)14)8(12)11-5-3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXLCLRUDXOUIGJA-UHFFFAOYSA-N
MW202.25 g/mol
LogP-0.19
Rot. Bonds6

About 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 56942187) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID56942187
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCN
InChIInChI=1S/C9H18N2O3/c1-6(7(2)9(13)14)8(12)11-5-3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyXLCLRUDXOUIGJA-UHFFFAOYSA-N
XLogP-0.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
4-[3-(ethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498046
N-(3-aminopropyl)-2-methylpropanamide;hydrochloride
CID 71757297
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621
N-(3-aminopropyl)-3-hydroxy-2-methylpropanamide
CID 168915503
4-amino-N-(3-aminopropyl)-2-methylbutanamide
CID 80543775
N-[3-[3-(3-aminopropylamino)propylamino]propyl]-2-methylpropanamide
CID 154594320
2-(aminomethyl)-N-(3-aminopropyl)-3-methylbutanamide
CID 65229477
N-(7-aminoheptyl)-2-methylpropanamide
CID 89281092
3-aminopropylcarbamic acid
CID 3023499

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 56942187) is 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCCCN.
What is the InChIKey of 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XLCLRUDXOUIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-6(7(2)9(13)14)8(12)11-5-3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 56942187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).