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

C21H30Cl2N2O4S — CID 10743229

IUPAC(2S,3S)-2-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H30Cl2N2O4S/c1-11(2)7-15(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-14-9-12(22)8-13(23)10-14/h8-11,15-17H,7H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16+,17-/m1/s1
InChIKeyNSOTZKFVKRVEEN-IXDOHACOSA-N
MW477.45 g/mol
LogP4.48
Rot. Bonds9

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

(2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 10743229) has the molecular formula C21H30Cl2N2O4S and a molecular weight of 477.45 g/mol. Its IUPAC name is (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID10743229
Molecular FormulaC21H30Cl2N2O4S
Molecular Weight477.45 g/mol
Exact Mass476.13
IUPAC Name(2S,3S)-2-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H30Cl2N2O4S/c1-11(2)7-15(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-14-9-12(22)8-13(23)10-14/h8-11,15-17H,7H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16+,17-/m1/s1
InChIKeyNSOTZKFVKRVEEN-IXDOHACOSA-N
XLogP4.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 11799315
(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
tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
CID 10697209
tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
CID 10530325
(2S,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-phenylsulfanylhexanoic acid
CID 10549442
(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10673635

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 10743229) is (2S,3S)-2-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-2-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is NSOTZKFVKRVEEN-IXDOHACOSA-N. The full InChI is InChI=1S/C21H30Cl2N2O4S/c1-11(2)7-15(18(26)25-17(19(27)24-6)21(3,4)5)16(20(28)29)30-14-9-12(22)8-13(23)10-14/h8-11,15-17H,7H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16+,17-/m1/s1.
What are the key properties of (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
(2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 477.45 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 10743229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).