(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid

C13H23N3O3 — CID 506125

IUPAC(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCN(C)[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyNXAIKJLHJJDCAN-IJLUTSLNSA-N
MW269.34 g/mol
LogP-0.06
Rot. Bonds5

About (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid

(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid (PubChem CID 506125) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
PubChem CID506125
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
SMILESCCCN(C)[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyNXAIKJLHJJDCAN-IJLUTSLNSA-N
XLogP-0.06
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R,5S)-4-acetamido-5-amino-3-(propylamino)cyclohexene-1-carboxylic acid
CID 5329312
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
CID 15956754
(3R,4R,5S)-4-acetamido-5-amino-3-(azonan-1-yl)cyclohexene-1-carboxylic acid
CID 506113
(3R,4R,5S)-4-acetamido-5-amino-3-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylic acid
CID 15386725
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
(3R,4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721651
(3S,4R,5R)-5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 169445096
5-amino-3-pentan-3-yloxy-4-[(2,2,2-trideuterioacetyl)amino]cyclohexene-1-carboxylic acid
CID 71434284
(4R,5S)-4-acetamido-5-amino-3-[(3S)-3-(butoxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 142300186
(3R,4S,5S)-4-acetamido-5-amino-3-[(3S)-3-(2-ethoxyethoxy)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 139368497

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid (CID 506125) is (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid is CCCN(C)[C@@H]1C=C(C(=O)O)C[C@@H](N)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid?
The InChIKey is NXAIKJLHJJDCAN-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11-,12-/m1/s1.
What are the key properties of (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid?
(3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).