2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine

C15H23NO6 — CID 18957253

IUPAC2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine
SMILESCCC(c1ccccc1)N(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H17N.C4H6O6/c1-4-11(12(2)3)10-8-6-5-7-9-10;5-1(3(7)8)2(6)4(9)10/h5-9,11H,4H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyAVLUFFJONHKIEC-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.58
Rot. Bonds6

About 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine

2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine (PubChem CID 18957253) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine
PubChem CID18957253
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine
SMILESCCC(c1ccccc1)N(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H17N.C4H6O6/c1-4-11(12(2)3)10-8-6-5-7-9-10;5-1(3(7)8)2(6)4(9)10/h5-9,11H,4H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyAVLUFFJONHKIEC-UHFFFAOYSA-N
XLogP0.58
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine (CID 18957253) is 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine is CCC(c1ccccc1)N(C)C.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine?
The InChIKey is AVLUFFJONHKIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C4H6O6/c1-4-11(12(2)3)10-8-6-5-7-9-10;5-1(3(7)8)2(6)4(9)10/h5-9,11H,4H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine?
2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine has a molecular weight of 313.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N,N-dimethyl-1-phenylpropan-1-amine is sourced from PubChem (CID 18957253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).