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

C14H24KN3O3 — CID 23663548

IUPACpotassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
SMILESCCC(CC)N[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H25N3O3.K/c1-4-10(5-2)17-12-7-9(14(19)20)6-11(15)13(12)16-8(3)18;/h7,10-13,17H,4-6,15H2,1-3H3,(H,16,18)(H,19,20);/q;+1/p-1/t11-,12+,13+;/m0./s1
InChIKeyOVIYDNXMIDSIJU-LUHWTZLKSA-M
MW321.46 g/mol
LogP-3.95
Rot. Bonds6

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

potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate (PubChem CID 23663548) has the molecular formula C14H24KN3O3 and a molecular weight of 321.46 g/mol. Its IUPAC name is potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namepotassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
PubChem CID23663548
Molecular FormulaC14H24KN3O3
Molecular Weight321.46 g/mol
Exact Mass321.15
IUPAC Namepotassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
SMILESCCC(CC)N[C@@H]1C=C(C(=O)[O-])C[C@H](N)[C@H]1NC(C)=O.[K+]
InChIInChI=1S/C14H25N3O3.K/c1-4-10(5-2)17-12-7-9(14(19)20)6-11(15)13(12)16-8(3)18;/h7,10-13,17H,4-6,15H2,1-3H3,(H,16,18)(H,19,20);/q;+1/p-1/t11-,12+,13+;/m0./s1
InChIKeyOVIYDNXMIDSIJU-LUHWTZLKSA-M
XLogP-3.95
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 5-3.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
CID 157076217
(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
CID 5329312
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
CID 10290979
(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
CID 15956754
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
CID 506125
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pent-1-en-3-yloxycyclohexene-1-carboxylate
CID 170455201
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379

Frequently Asked Questions

What is the IUPAC name of potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate?
The IUPAC name of potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate (CID 23663548) is potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate?
The canonical SMILES for potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate is CCC(CC)N[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-ylamino)cyclohexene-1-carboxylate?
The InChIKey is OVIYDNXMIDSIJU-LUHWTZLKSA-M. The full InChI is InChI=1S/C14H25N3O3.K/c1-4-10(5-2)17-12-7-9(14(19)20)6-11(15)13(12)16-8(3)18;/h7,10-13,17H,4-6,15H2,1-3H3,(H,16,18)(H,19,20);/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-ylamino)cyclohexene-1-carboxylate?
potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate has a molecular weight of 321.46 g/mol, XLogP of -3.95, 6 rotatable bonds, 3 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-ylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 23663548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).