potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

C14H23KN2O4 — CID 57400984

IUPACpotassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H24N2O4.K/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,12+,13+;/m0./s1
InChIKeyMGDJOHGESXQWMU-LUHWTZLKSA-M
MW322.45 g/mol
LogP-3.52
Rot. Bonds6

About potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 57400984) has the molecular formula C14H23KN2O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namepotassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID57400984
Molecular FormulaC14H23KN2O4
Molecular Weight322.45 g/mol
Exact Mass322.13
IUPAC Namepotassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H24N2O4.K/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,12+,13+;/m0./s1
InChIKeyMGDJOHGESXQWMU-LUHWTZLKSA-M
XLogP-3.52
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 5-3.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 57400984) is potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+].
What is the InChIKey of potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is MGDJOHGESXQWMU-LUHWTZLKSA-M. The full InChI is InChI=1S/C14H24N2O4.K/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,12+,13+;/m0./s1.
What are the key properties of potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate?
potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of -3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 57400984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).