2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C12H19N3O6 — CID 6479303

IUPAC2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCC(N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C12H19N3O6/c1-3-7(13)11(18)15-8(12(19)20)6-14-9(16)4-5-10(17)21-2/h4-5,7-8H,3,6,13H2,1-2H3,(H,14,16)(H,15,18)(H,19,20)/b5-4+
InChIKeyGEKCKXZXIRSJKP-SNAWJCMRSA-N
MW301.30 g/mol
LogP-1.86
Rot. Bonds8

About 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6479303) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6479303
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCCC(N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O
InChIInChI=1S/C12H19N3O6/c1-3-7(13)11(18)15-8(12(19)20)6-14-9(16)4-5-10(17)21-2/h4-5,7-8H,3,6,13H2,1-2H3,(H,14,16)(H,15,18)(H,19,20)/b5-4+
InChIKeyGEKCKXZXIRSJKP-SNAWJCMRSA-N
XLogP-1.86
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6479303) is 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CCC(N)C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is GEKCKXZXIRSJKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-3-7(13)11(18)15-8(12(19)20)6-14-9(16)4-5-10(17)21-2/h4-5,7-8H,3,6,13H2,1-2H3,(H,14,16)(H,15,18)(H,19,20)/b5-4+.
What are the key properties of 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 301.30 g/mol, XLogP of -1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutanoylamino)-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6479303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).