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

C13H22N2O5 — CID 22382901

IUPAC2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate
SMILESCC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O
InChIInChI=1S/C9H13N.C4H7NO4.H2O/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);1H2
InChIKeyLQGFPPRDIZYOLT-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.38
Rot. Bonds5

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

2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate (PubChem CID 22382901) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate.

Molecular Properties

Compound Name2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate
PubChem CID22382901
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate
SMILESCC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O
InChIInChI=1S/C9H13N.C4H7NO4.H2O/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);1H2
InChIKeyLQGFPPRDIZYOLT-UHFFFAOYSA-N
XLogP-0.38
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.38
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;hydrate?
The IUPAC name of 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate (CID 22382901) is 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate.
What is the SMILES notation for 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate?
The canonical SMILES for 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate is CC(N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O.
What is the InChIKey of 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate?
The InChIKey is LQGFPPRDIZYOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C4H7NO4.H2O/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);1H2.
What are the key properties of 2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate?
2-aminobutanedioic acid;1-phenylpropan-2-amine;hydrate has a molecular weight of 286.33 g/mol, XLogP of -0.38, 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;hydrate is sourced from PubChem (CID 22382901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).