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

C10H18N2O4 — CID 103496269

IUPAC4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(=O)NCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(7(2)10(15)16)9(14)12-5-4-11-8(3)13/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyQEIDBKBQGBKVNZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.40
Rot. Bonds6

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

4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103496269) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103496269
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(=O)NCCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C10H18N2O4/c1-6(7(2)10(15)16)9(14)12-5-4-11-8(3)13/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)
InChIKeyQEIDBKBQGBKVNZ-UHFFFAOYSA-N
XLogP-0.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.40
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-(3-aminopropylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 56942187
4-[[(2R)-2-hydroxypropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 107214713
(3S)-5-acetamido-3-amino-2-methylpentanoic acid
CID 174276876
4-(4-hydroxypentylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 106120319
N-(2-acetamidoethyl)-2-bromopropanamide
CID 82110777
4-(2-cyclopropylethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498677
4-[3-(ethylamino)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498046
4-(6-aminohexylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 90278241
4-[[3-(ethylamino)-3-oxopropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103499144
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
2,3-dimethyl-4-oxo-4-(4-propan-2-yloxybutylamino)butanoic acid
CID 106003621

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 103496269) is 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(=O)NCCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is QEIDBKBQGBKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(7(2)10(15)16)9(14)12-5-4-11-8(3)13/h6-7H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103496269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).