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

C23H21ClN2O3S — CID 67210172

IUPAC(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28)/t16-/m1/s1
InChIKeyNULLUWBNCBXYLI-MRXNPFEDSA-N
MW440.95 g/mol
LogP5.29
Rot. Bonds8

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

(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 67210172) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID67210172
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28)/t16-/m1/s1
InChIKeyNULLUWBNCBXYLI-MRXNPFEDSA-N
XLogP5.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzyl-4-(cyclopropyl-(4-(2,5-dichlorophenyl)thiazol-2-yl)amino)-4-oxobutanoic acid
CID 67209274
(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 46235794
(3R)-3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53302677
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67209218
(3R)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67209297
(3S)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 145949794
(2S,5R)-5-(2-chlorophenyl)-1-(1-(4-(4-chlorophenyl)thiazol-2-yl)piperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256651
(1S,2S,3R,4R)-3-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11907002
(1S,2R,3S,4R)-3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708964
(2R)-2-benzyl-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-N-methylbutanediamide
CID 145950289
(1S,2R,3S,4R)-3-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 178308248
3-({[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887284

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 67210172) is (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2ccccc2Cl)cs1)C1CC1.
What is the InChIKey of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is NULLUWBNCBXYLI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c24-19-9-5-4-8-18(19)20-14-30-23(25-20)26(17-10-11-17)22(29)16(13-21(27)28)12-15-6-2-1-3-7-15/h1-9,14,16-17H,10-13H2,(H,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 440.95 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67210172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).