tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid

C36H83N9O22S4 — CID 158223641

IUPACtris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/3C12H25N3O2.4H2O4S/c3*1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15;4*1-5(2,3)4/h3*10-11H,3-9,13H2,1-2H3,(H,14,16);4*(H2,1,2,3,4)/t3*10-,11-;;;;/m000..../s1
InChIKeyYVBBFOZEGOMKRF-HARDOXFDSA-N
MW1122.37 g/mol
LogP-3.19
Rot. Bonds18

About tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid

tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid (PubChem CID 158223641) has the molecular formula C36H83N9O22S4 and a molecular weight of 1122.37 g/mol. Its IUPAC name is tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid.

Molecular Properties

Compound Nametris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid
PubChem CID158223641
Molecular FormulaC36H83N9O22S4
Molecular Weight1122.37 g/mol
Exact Mass1121.45
IUPAC Nametris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/3C12H25N3O2.4H2O4S/c3*1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15;4*1-5(2,3)4/h3*10-11H,3-9,13H2,1-2H3,(H,14,16);4*(H2,1,2,3,4)/t3*10-,11-;;;;/m000..../s1
InChIKeyYVBBFOZEGOMKRF-HARDOXFDSA-N
XLogP-3.19
TPSA501.17 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.37
LogP ≤ 5-3.19
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,3-dimethyl-N-(2-morpholin-4-ylethyl)pentanamide;2-amino-3-methyl-N-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)pentanamide;ethane;2-[ethyl(methyl)amino]-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 142295483
2-amino-3-methyl-N-(2-morpholin-4-yl-2-oxoethyl)pentanamide;2-amino-3-methyl-N-(1-morpholin-4-yl-1-oxopropan-2-yl)pentanamide;2-amino-3-methyl-N-(1-morpholin-4-ylpropan-2-yl)pentanamide
CID 142295488
(2S,3R)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;(2R,3R)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;(2R,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide
CID 159105749
2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;sulfuric acid
CID 173742073
tris(2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid
CID 173745090

Frequently Asked Questions

What is the IUPAC name of tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid?
The IUPAC name of tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid (CID 158223641) is tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid.
What is the SMILES notation for tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid?
The canonical SMILES for tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid is CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid?
The InChIKey is YVBBFOZEGOMKRF-HARDOXFDSA-N. The full InChI is InChI=1S/3C12H25N3O2.4H2O4S/c3*1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15;4*1-5(2,3)4/h3*10-11H,3-9,13H2,1-2H3,(H,14,16);4*(H2,1,2,3,4)/t3*10-,11-;;;;/m000..../s1.
What are the key properties of tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid?
tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid has a molecular weight of 1122.37 g/mol, XLogP of -3.19, 18 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide);sulfuric acid is sourced from PubChem (CID 158223641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).