(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid

C23H21ClN2O3S — CID 53302462

IUPAC(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)C1Cc2ccccc2C1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C23H21ClN2O3S/c1-26(23-25-20(13-30-23)17-8-4-5-9-19(17)24)22(29)18(12-21(27)28)16-10-14-6-2-3-7-15(14)11-16/h2-9,13,16,18H,10-12H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyUKAOZHDBUJXCBV-SFHVURJKSA-N
MW440.95 g/mol
LogP4.93
Rot. Bonds6

About (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid

(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid (PubChem CID 53302462) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid
PubChem CID53302462
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)C1Cc2ccccc2C1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C23H21ClN2O3S/c1-26(23-25-20(13-30-23)17-8-4-5-9-19(17)24)22(29)18(12-21(27)28)16-10-14-6-2-3-7-15(14)11-16/h2-9,13,16,18H,10-12H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyUKAOZHDBUJXCBV-SFHVURJKSA-N
XLogP4.93
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid (CID 53302462) is (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)C1Cc2ccccc2C1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid?
The InChIKey is UKAOZHDBUJXCBV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-26(23-25-20(13-30-23)17-8-4-5-9-19(17)24)22(29)18(12-21(27)28)16-10-14-6-2-3-7-15(14)11-16/h2-9,13,16,18H,10-12H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid?
(3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid has a molecular weight of 440.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(2,3-dihydro-1H-inden-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 53302462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).