2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C23H33ClN2O4S — CID 138642501

IUPAC2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C)N(CC(C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC[C@H]1c1ccc(Cl)cc1)S(C)=O
InChIInChI=1S/C23H33ClN2O4S/c1-15(2)25(31(4)30)14-20(17-5-6-17)26-19(16-7-9-18(24)10-8-16)11-12-23(3,22(26)29)13-21(27)28/h7-10,15,17,19-20H,5-6,11-14H2,1-4H3,(H,27,28)/t19-,20?,23+,31?/m0/s1
InChIKeyMOLODMPWZKWRRH-YPYPTNDNSA-N
MW469.05 g/mol
LogP4.27
Rot. Bonds9

About 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 138642501) has the molecular formula C23H33ClN2O4S and a molecular weight of 469.05 g/mol. Its IUPAC name is 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID138642501
Molecular FormulaC23H33ClN2O4S
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCC(C)N(CC(C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC[C@H]1c1ccc(Cl)cc1)S(C)=O
InChIInChI=1S/C23H33ClN2O4S/c1-15(2)25(31(4)30)14-20(17-5-6-17)26-19(16-7-9-18(24)10-8-16)11-12-23(3,22(26)29)13-21(27)28/h7-10,15,17,19-20H,5-6,11-14H2,1-4H3,(H,27,28)/t19-,20?,23+,31?/m0/s1
InChIKeyMOLODMPWZKWRRH-YPYPTNDNSA-N
XLogP4.27
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.05
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 138642501) is 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC(C)N(CC(C1CC1)N1C(=O)[C@@](C)(CC(=O)O)CC[C@H]1c1ccc(Cl)cc1)S(C)=O.
What is the InChIKey of 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is MOLODMPWZKWRRH-YPYPTNDNSA-N. The full InChI is InChI=1S/C23H33ClN2O4S/c1-15(2)25(31(4)30)14-20(17-5-6-17)26-19(16-7-9-18(24)10-8-16)11-12-23(3,22(26)29)13-21(27)28/h7-10,15,17,19-20H,5-6,11-14H2,1-4H3,(H,27,28)/t19-,20?,23+,31?/m0/s1.
What are the key properties of 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 469.05 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[methylsulfinyl(propan-2-yl)amino]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 138642501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).