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

C14H23LiN2O4 — CID 134943866

IUPAClithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O.[Li+]
InChIInChI=1S/C14H24N2O4.Li/c1-4-9(5-2)6-11-13(16-8(3)17)10(15)7-12(20-11)14(18)19;/h7,9-11,13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t10-,11-,13+;/m0./s1
InChIKeySMZVVIWRPFXRGW-VDWBQBBKSA-M
MW290.29 g/mol
LogP-3.32
Rot. Bonds6

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

lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 134943866) has the molecular formula C14H23LiN2O4 and a molecular weight of 290.29 g/mol. Its IUPAC name is lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namelithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID134943866
Molecular FormulaC14H23LiN2O4
Molecular Weight290.29 g/mol
Exact Mass290.18
IUPAC Namelithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCC(CC)C[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O.[Li+]
InChIInChI=1S/C14H24N2O4.Li/c1-4-9(5-2)6-11-13(16-8(3)17)10(15)7-12(20-11)14(18)19;/h7,9-11,13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t10-,11-,13+;/m0./s1
InChIKeySMZVVIWRPFXRGW-VDWBQBBKSA-M
XLogP-3.32
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 134943866) is lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for lithium (2S,3R,4S)-3-acetamido-4-amino-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@H]1NC(C)=O.[Li+].
What is the InChIKey of lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SMZVVIWRPFXRGW-VDWBQBBKSA-M. The full InChI is InChI=1S/C14H24N2O4.Li/c1-4-9(5-2)6-11-13(16-8(3)17)10(15)7-12(20-11)14(18)19;/h7,9-11,13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t10-,11-,13+;/m0./s1.
What are the key properties of lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate?
lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 290.29 g/mol, XLogP of -3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S,3R,4S)-3-acetamido-4-amino-2-(2-ethylbutyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 134943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).