(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid

C13H23NO7 — CID 90899190

IUPAC(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid
SMILESCCCN(CCC)C(=O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C13H23NO7/c1-3-5-14(6-4-2)12(19)11(18)10(17)8(15)7-9(16)13(20)21/h8,10-11,15,17-18H,3-7H2,1-2H3,(H,20,21)/t8-,10+,11+/m0/s1
InChIKeyMKDFACADRNQNHC-JMJZKYOTSA-N
MW305.33 g/mol
LogP-1.24
Rot. Bonds10

About (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid

(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid (PubChem CID 90899190) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid.

Molecular Properties

Compound Name(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid
PubChem CID90899190
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Name(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid
SMILESCCCN(CCC)C(=O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O
InChIInChI=1S/C13H23NO7/c1-3-5-14(6-4-2)12(19)11(18)10(17)8(15)7-9(16)13(20)21/h8,10-11,15,17-18H,3-7H2,1-2H3,(H,20,21)/t8-,10+,11+/m0/s1
InChIKeyMKDFACADRNQNHC-JMJZKYOTSA-N
XLogP-1.24
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid?
The IUPAC name of (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid (CID 90899190) is (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid.
What is the SMILES notation for (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid?
The canonical SMILES for (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid is CCCN(CCC)C(=O)[C@H](O)[C@H](O)[C@@H](O)CC(=O)C(=O)O.
What is the InChIKey of (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid?
The InChIKey is MKDFACADRNQNHC-JMJZKYOTSA-N. The full InChI is InChI=1S/C13H23NO7/c1-3-5-14(6-4-2)12(19)11(18)10(17)8(15)7-9(16)13(20)21/h8,10-11,15,17-18H,3-7H2,1-2H3,(H,20,21)/t8-,10+,11+/m0/s1.
What are the key properties of (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid?
(4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid has a molecular weight of 305.33 g/mol, XLogP of -1.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-7-(dipropylamino)-4,5,6-trihydroxy-2,7-dioxoheptanoic acid is sourced from PubChem (CID 90899190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).