2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine

C10H21NO6 — CID 139301473

IUPAC2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C6H15N.C4H6O6/c1-3-5-7-6-4-2;5-1(3(7)8)2(6)4(9)10/h7H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBUMACSFQYISSCW-UHFFFAOYSA-N
MW251.28 g/mol
LogP-0.73
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine

2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine (PubChem CID 139301473) has the molecular formula C10H21NO6 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
PubChem CID139301473
Molecular FormulaC10H21NO6
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
SMILESCCCNCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C6H15N.C4H6O6/c1-3-5-7-6-4-2;5-1(3(7)8)2(6)4(9)10/h7H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBUMACSFQYISSCW-UHFFFAOYSA-N
XLogP-0.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine (CID 139301473) is 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine is CCCNCCC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine?
The InChIKey is BUMACSFQYISSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H6O6/c1-3-5-7-6-4-2;5-1(3(7)8)2(6)4(9)10/h7H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine?
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine has a molecular weight of 251.28 g/mol, XLogP of -0.73, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine is sourced from PubChem (CID 139301473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).