2-aminobutanedioic acid;1-phenylpropan-2-amine

C13H20N2O4 — CID 22382900

IUPAC2-aminobutanedioic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyDYOBNLAYPQSBLB-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.45
Rot. Bonds5

About 2-aminobutanedioic acid;1-phenylpropan-2-amine

2-aminobutanedioic acid;1-phenylpropan-2-amine (PubChem CID 22382900) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-aminobutanedioic acid;1-phenylpropan-2-amine.

Molecular Properties

Compound Name2-aminobutanedioic acid;1-phenylpropan-2-amine
PubChem CID22382900
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-aminobutanedioic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyDYOBNLAYPQSBLB-UHFFFAOYSA-N
XLogP0.45
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;1-phenylpropan-2-amine?
The IUPAC name of 2-aminobutanedioic acid;1-phenylpropan-2-amine (CID 22382900) is 2-aminobutanedioic acid;1-phenylpropan-2-amine.
What is the SMILES notation for 2-aminobutanedioic acid;1-phenylpropan-2-amine?
The canonical SMILES for 2-aminobutanedioic acid;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;1-phenylpropan-2-amine?
The InChIKey is DYOBNLAYPQSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C4H7NO4/c1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7/h2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;1-phenylpropan-2-amine?
2-aminobutanedioic acid;1-phenylpropan-2-amine has a molecular weight of 268.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;1-phenylpropan-2-amine is sourced from PubChem (CID 22382900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).