lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate

C15H25LiN4O4 — CID 134943867

IUPAClithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)[O-])=C[C@H](N=C(N)N)[C@H]1NC(C)=O.[Li+]
InChIInChI=1S/C15H26N4O4.Li/c1-4-9(5-2)6-11-13(18-8(3)20)10(19-15(16)17)7-12(23-11)14(21)22;/h7,9-11,13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19);/q;+1/p-1/t10-,11-,13+;/m0./s1
InChIKeyQXPDMHOQAGAWQF-VDWBQBBKSA-M
MW332.33 g/mol
LogP-4.00
Rot. Bonds7

About lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate

lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 134943867) has the molecular formula C15H25LiN4O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namelithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID134943867
Molecular FormulaC15H25LiN4O4
Molecular Weight332.33 g/mol
Exact Mass332.20
IUPAC Namelithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)[O-])=C[C@H](N=C(N)N)[C@H]1NC(C)=O.[Li+]
InChIInChI=1S/C15H26N4O4.Li/c1-4-9(5-2)6-11-13(18-8(3)20)10(19-15(16)17)7-12(23-11)14(21)22;/h7,9-11,13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19);/q;+1/p-1/t10-,11-,13+;/m0./s1
InChIKeyQXPDMHOQAGAWQF-VDWBQBBKSA-M
XLogP-4.00
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 5-4.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 134943867) is lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCC(CC)C[C@@H]1OC(C(=O)[O-])=C[C@H](N=C(N)N)[C@H]1NC(C)=O.[Li+].
What is the InChIKey of lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is QXPDMHOQAGAWQF-VDWBQBBKSA-M. The full InChI is InChI=1S/C15H26N4O4.Li/c1-4-9(5-2)6-11-13(18-8(3)20)10(19-15(16)17)7-12(23-11)14(21)22;/h7,9-11,13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19);/q;+1/p-1/t10-,11-,13+;/m0./s1.
What are the key properties of lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 332.33 g/mol, XLogP of -4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134943867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).