(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate

C12H27N3O9S2 — CID 67172844

IUPAC(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate
SMILESCC[C@H](C)[C@@](N)(CCN1CCOCC1)C(N)=O.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C12H25N3O2.H2O7S2/c1-3-10(2)12(14,11(13)16)4-5-15-6-8-17-9-7-15;1-8(2,3)7-9(4,5)6/h10H,3-9,14H2,1-2H3,(H2,13,16);(H,1,2,3)(H,4,5,6)/t10-,12-;/m0./s1
InChIKeyMKEKLEKKQVDYEX-JGAZGGJJSA-N
MW421.49 g/mol
LogP-1.45
Rot. Bonds8

About (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate

(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate (PubChem CID 67172844) has the molecular formula C12H27N3O9S2 and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate
PubChem CID67172844
Molecular FormulaC12H27N3O9S2
Molecular Weight421.49 g/mol
Exact Mass421.12
IUPAC Name(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate
SMILESCC[C@H](C)[C@@](N)(CCN1CCOCC1)C(N)=O.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/C12H25N3O2.H2O7S2/c1-3-10(2)12(14,11(13)16)4-5-15-6-8-17-9-7-15;1-8(2,3)7-9(4,5)6/h10H,3-9,14H2,1-2H3,(H2,13,16);(H,1,2,3)(H,4,5,6)/t10-,12-;/m0./s1
InChIKeyMKEKLEKKQVDYEX-JGAZGGJJSA-N
XLogP-1.45
TPSA199.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate?
The IUPAC name of (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate (CID 67172844) is (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate is CC[C@H](C)[C@@](N)(CCN1CCOCC1)C(N)=O.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate?
The InChIKey is MKEKLEKKQVDYEX-JGAZGGJJSA-N. The full InChI is InChI=1S/C12H25N3O2.H2O7S2/c1-3-10(2)12(14,11(13)16)4-5-15-6-8-17-9-7-15;1-8(2,3)7-9(4,5)6/h10H,3-9,14H2,1-2H3,(H2,13,16);(H,1,2,3)(H,4,5,6)/t10-,12-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate?
(2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate has a molecular weight of 421.49 g/mol, XLogP of -1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-2-(2-morpholin-4-ylethyl)pentanamide;sulfo hydrogen sulfate is sourced from PubChem (CID 67172844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).