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

C20H23ClN2O3S — CID 67209218

IUPAC(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H23ClN2O3S/c1-23(19(26)14(11-18(24)25)10-13-6-2-3-7-13)20-22-17(12-27-20)15-8-4-5-9-16(15)21/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyABCKFBCOWDNJJY-CQSZACIVSA-N
MW406.94 g/mol
LogP5.10
Rot. Bonds7

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

(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67209218) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
PubChem CID67209218
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C20H23ClN2O3S/c1-23(19(26)14(11-18(24)25)10-13-6-2-3-7-13)20-22-17(12-27-20)15-8-4-5-9-16(15)21/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyABCKFBCOWDNJJY-CQSZACIVSA-N
XLogP5.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(cyclopentylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67209218) is (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
The InChIKey is ABCKFBCOWDNJJY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-23(19(26)14(11-18(24)25)10-13-6-2-3-7-13)20-22-17(12-27-20)15-8-4-5-9-16(15)21/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 406.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67209218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).