3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid

C20H32N2O7S — CID 159568428

IUPAC3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid
SMILESCC(C)CC(N)(C(=O)OCc1ccccc1)C(O)(C(=O)C(N)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C20H32N2O7S/c1-13(2)11-19(22,17(24)29-12-14-9-7-6-8-10-14)20(25,30(26,27)28)16(23)15(21)18(3,4)5/h6-10,13,15,25H,11-12,21-22H2,1-5H3,(H,26,27,28)
InChIKeyYXQDTPLMZYJCNF-UHFFFAOYSA-N
MW444.55 g/mol
LogP0.99
Rot. Bonds9

About 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid

3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid (PubChem CID 159568428) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid.

Molecular Properties

Compound Name3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid
PubChem CID159568428
Molecular FormulaC20H32N2O7S
Molecular Weight444.55 g/mol
Exact Mass444.19
IUPAC Name3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid
SMILESCC(C)CC(N)(C(=O)OCc1ccccc1)C(O)(C(=O)C(N)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C20H32N2O7S/c1-13(2)11-19(22,17(24)29-12-14-9-7-6-8-10-14)20(25,30(26,27)28)16(23)15(21)18(3,4)5/h6-10,13,15,25H,11-12,21-22H2,1-5H3,(H,26,27,28)
InChIKeyYXQDTPLMZYJCNF-UHFFFAOYSA-N
XLogP0.99
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium (7S)-4,7-diamino-5-hydroxy-2,9-dimethyl-6-oxo-4-phenylmethoxycarbonyldecane-5-sulfonate
CID 158829643
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl (2R)-2-amino-2-(4-aminobenzoyl)-4-methylpentanoate
CID 174587968
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid?
The IUPAC name of 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid (CID 159568428) is 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid.
What is the SMILES notation for 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid?
The canonical SMILES for 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid is CC(C)CC(N)(C(=O)OCc1ccccc1)C(O)(C(=O)C(N)C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid?
The InChIKey is YXQDTPLMZYJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7S/c1-13(2)11-19(22,17(24)29-12-14-9-7-6-8-10-14)20(25,30(26,27)28)16(23)15(21)18(3,4)5/h6-10,13,15,25H,11-12,21-22H2,1-5H3,(H,26,27,28).
What are the key properties of 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid?
3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid has a molecular weight of 444.55 g/mol, XLogP of 0.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-hydroxy-2,2,8-trimethyl-4-oxo-6-phenylmethoxycarbonylnonane-5-sulfonic acid is sourced from PubChem (CID 159568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).