(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C20H23ClN2O4S — CID 67209297

IUPAC(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H23ClN2O4S/c1-23(20-22-17(12-28-20)15-4-2-3-5-16(15)21)19(26)14(11-18(24)25)10-13-6-8-27-9-7-13/h2-5,12-14H,6-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyMKTBFICPTYRWDG-CQSZACIVSA-N
MW422.93 g/mol
LogP4.33
Rot. Bonds7

About (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67209297) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67209297
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H23ClN2O4S/c1-23(20-22-17(12-28-20)15-4-2-3-5-16(15)21)19(26)14(11-18(24)25)10-13-6-8-27-9-7-13/h2-5,12-14H,6-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyMKTBFICPTYRWDG-CQSZACIVSA-N
XLogP4.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67209297) is (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCOCC1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is MKTBFICPTYRWDG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-23(20-22-17(12-28-20)15-4-2-3-5-16(15)21)19(26)14(11-18(24)25)10-13-6-8-27-9-7-13/h2-5,12-14H,6-11H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 422.93 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67209297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).