2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid

C31H48N4O8S — CID 166625358

IUPAC2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
SMILESCC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/3C9H13N.C4H7NO4.H2O4S/c3*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;1-5(2,3)4/h3*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);(H2,1,2,3,4)/t2*8-;;;/m00.../s1
InChIKeyYIAYMVFAILDILU-VSODYHHCSA-N
MW636.81 g/mol
LogP2.95
Rot. Bonds9

About 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid

2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid (PubChem CID 166625358) has the molecular formula C31H48N4O8S and a molecular weight of 636.81 g/mol. Its IUPAC name is 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
PubChem CID166625358
Molecular FormulaC31H48N4O8S
Molecular Weight636.81 g/mol
Exact Mass636.32
IUPAC Name2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
SMILESCC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O
InChIInChI=1S/3C9H13N.C4H7NO4.H2O4S/c3*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;1-5(2,3)4/h3*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);(H2,1,2,3,4)/t2*8-;;;/m00.../s1
InChIKeyYIAYMVFAILDILU-VSODYHHCSA-N
XLogP2.95
TPSA253.28 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 52.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid?
The IUPAC name of 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid (CID 166625358) is 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid.
What is the SMILES notation for 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid?
The canonical SMILES for 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid is CC(N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.C[C@H](N)Cc1ccccc1.NC(CC(=O)O)C(=O)O.O=S(=O)(O)O.
What is the InChIKey of 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid?
The InChIKey is YIAYMVFAILDILU-VSODYHHCSA-N. The full InChI is InChI=1S/3C9H13N.C4H7NO4.H2O4S/c3*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;1-5(2,3)4/h3*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);(H2,1,2,3,4)/t2*8-;;;/m00.../s1.
What are the key properties of 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid?
2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid has a molecular weight of 636.81 g/mol, XLogP of 2.95, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;1-phenylpropan-2-amine;bis((2S)-1-phenylpropan-2-amine);sulfuric acid is sourced from PubChem (CID 166625358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).