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

C17H29N3O3 — CID 15956748

IUPAC(3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(C)C1CCCCC1
InChIInChI=1S/C17H29N3O3/c1-10(12-6-4-3-5-7-12)19-15-9-13(17(22)23)8-14(18)16(15)20-11(2)21/h9-10,12,14-16,19H,3-8,18H2,1-2H3,(H,20,21)(H,22,23)/t10?,14-,15+,16+/m1/s1
InChIKeyACGJRZKRKTWGAI-UUWOZDGDSA-N
MW323.44 g/mol
LogP1.16
Rot. Bonds5

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

(3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid (PubChem CID 15956748) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid
PubChem CID15956748
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(C)C1CCCCC1
InChIInChI=1S/C17H29N3O3/c1-10(12-6-4-3-5-7-12)19-15-9-13(17(22)23)8-14(18)16(15)20-11(2)21/h9-10,12,14-16,19H,3-8,18H2,1-2H3,(H,20,21)(H,22,23)/t10?,14-,15+,16+/m1/s1
InChIKeyACGJRZKRKTWGAI-UUWOZDGDSA-N
XLogP1.16
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid?
The IUPAC name of (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid (CID 15956748) is (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N)CC(C(=O)O)=C[C@@H]1NC(C)C1CCCCC1.
What is the InChIKey of (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid?
The InChIKey is ACGJRZKRKTWGAI-UUWOZDGDSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-10(12-6-4-3-5-7-12)19-15-9-13(17(22)23)8-14(18)16(15)20-11(2)21/h9-10,12,14-16,19H,3-8,18H2,1-2H3,(H,20,21)(H,22,23)/t10?,14-,15+,16+/m1/s1.
What are the key properties of (3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid?
(3S,4S,5R)-4-acetamido-5-amino-3-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid has a molecular weight of 323.44 g/mol, XLogP of 1.16, 5 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-(1-cyclohexylethylamino)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 15956748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).