4,4-diacetamido-2-methylheptane-2,5-disulfonic acid

C12H24N2O8S2 — CID 57010025

IUPAC4,4-diacetamido-2-methylheptane-2,5-disulfonic acid
SMILESCCC(C(CC(C)(C)S(=O)(=O)O)(NC(C)=O)NC(C)=O)S(=O)(=O)O
InChIInChI=1S/C12H24N2O8S2/c1-6-10(23(17,18)19)12(13-8(2)15,14-9(3)16)7-11(4,5)24(20,21)22/h10H,6-7H2,1-5H3,(H,13,15)(H,14,16)(H,17,18,19)(H,20,21,22)
InChIKeyDLGNPLCAKVLIBL-UHFFFAOYSA-N
MW388.46 g/mol
LogP-0.32
Rot. Bonds8

About 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid

4,4-diacetamido-2-methylheptane-2,5-disulfonic acid (PubChem CID 57010025) has the molecular formula C12H24N2O8S2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid.

Molecular Properties

Compound Name4,4-diacetamido-2-methylheptane-2,5-disulfonic acid
PubChem CID57010025
Molecular FormulaC12H24N2O8S2
Molecular Weight388.46 g/mol
Exact Mass388.10
IUPAC Name4,4-diacetamido-2-methylheptane-2,5-disulfonic acid
SMILESCCC(C(CC(C)(C)S(=O)(=O)O)(NC(C)=O)NC(C)=O)S(=O)(=O)O
InChIInChI=1S/C12H24N2O8S2/c1-6-10(23(17,18)19)12(13-8(2)15,14-9(3)16)7-11(4,5)24(20,21)22/h10H,6-7H2,1-5H3,(H,13,15)(H,14,16)(H,17,18,19)(H,20,21,22)
InChIKeyDLGNPLCAKVLIBL-UHFFFAOYSA-N
XLogP-0.32
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid?
The IUPAC name of 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid (CID 57010025) is 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid.
What is the SMILES notation for 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid?
The canonical SMILES for 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid is CCC(C(CC(C)(C)S(=O)(=O)O)(NC(C)=O)NC(C)=O)S(=O)(=O)O.
What is the InChIKey of 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid?
The InChIKey is DLGNPLCAKVLIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O8S2/c1-6-10(23(17,18)19)12(13-8(2)15,14-9(3)16)7-11(4,5)24(20,21)22/h10H,6-7H2,1-5H3,(H,13,15)(H,14,16)(H,17,18,19)(H,20,21,22).
What are the key properties of 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid?
4,4-diacetamido-2-methylheptane-2,5-disulfonic acid has a molecular weight of 388.46 g/mol, XLogP of -0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diacetamido-2-methylheptane-2,5-disulfonic acid is sourced from PubChem (CID 57010025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).