(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid

C13H21N3O4 — CID 15956754

IUPAC(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(=O)C(C)C
InChIInChI=1S/C13H21N3O4/c1-6(2)12(18)16-10-5-8(13(19)20)4-9(14)11(10)15-7(3)17/h5-6,9-11H,4,14H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10+,11+/m1/s1
InChIKeyZDYZHXUKXANZNA-VWYCJHECSA-N
MW283.33 g/mol
LogP-0.63
Rot. Bonds4

About (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid

(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid (PubChem CID 15956754) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
PubChem CID15956754
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(=O)C(C)C
InChIInChI=1S/C13H21N3O4/c1-6(2)12(18)16-10-5-8(13(19)20)4-9(14)11(10)15-7(3)17/h5-6,9-11H,4,14H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10+,11+/m1/s1
InChIKeyZDYZHXUKXANZNA-VWYCJHECSA-N
XLogP-0.63
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
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
(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,5R)-4-acetamido-5-amino-3-[methyl(propyl)amino]cyclohexene-1-carboxylic acid
CID 506125
potassium (3R,4R,5S)-4-acetamido-5-amino-3-(pentan-3-ylamino)cyclohexene-1-carboxylate
CID 23663548
4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
CID 22209881
(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
sodium;(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate;methane
CID 157076217
(3R,4S,5S)-4-acetamido-5-(diaminomethylideneamino)-3-(hexan-3-ylamino)cyclohexene-1-carboxylic acid
CID 10290979
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-3-(propanoylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72722061
(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid
CID 72720526

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid (CID 15956754) is (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(=O)C(C)C.
What is the InChIKey of (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid?
The InChIKey is ZDYZHXUKXANZNA-VWYCJHECSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-6(2)12(18)16-10-5-8(13(19)20)4-9(14)11(10)15-7(3)17/h5-6,9-11H,4,14H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)/t9-,10+,11+/m1/s1.
What are the key properties of (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid?
(3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of -0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4-acetamido-5-amino-3-(2-methylpropanoylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15956754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).