(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

C21H30ClFN2O4S — CID 10671673

IUPAC(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H30ClFN2O4S/c1-11(2)9-13(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17H,9H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t13-,16+,17-/m1/s1
InChIKeyFLRKCMFWJGCVAS-XOKHGSTOSA-N
MW461.00 g/mol
LogP3.96
Rot. Bonds9

About (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 10671673) has the molecular formula C21H30ClFN2O4S and a molecular weight of 461.00 g/mol. Its IUPAC name is (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID10671673
Molecular FormulaC21H30ClFN2O4S
Molecular Weight461.00 g/mol
Exact Mass460.16
IUPAC Name(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H30ClFN2O4S/c1-11(2)9-13(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17H,9H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t13-,16+,17-/m1/s1
InChIKeyFLRKCMFWJGCVAS-XOKHGSTOSA-N
XLogP3.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 10671673) is (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is FLRKCMFWJGCVAS-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H30ClFN2O4S/c1-11(2)9-13(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17H,9H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t13-,16+,17-/m1/s1.
What are the key properties of (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
(2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 461.00 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 10671673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).