(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid

C23H23Cl2N3O6S — CID 91526183

IUPAC(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
SMILESCC1(C)SC[C@H](C(=O)N[C@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)N1C(=O)O
InChIInChI=1S/C23H23Cl2N3O6S/c1-23(2)28(22(33)34)17(11-35-23)19(29)27-16(21(31)32)10-12-6-8-13(9-7-12)26-20(30)18-14(24)4-3-5-15(18)25/h3-9,16-17H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m1/s1
InChIKeyYHWTUQOGSSFNHG-IAGOWNOFSA-N
MW540.43 g/mol
LogP4.19
Rot. Bonds7

About (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid

(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid (PubChem CID 91526183) has the molecular formula C23H23Cl2N3O6S and a molecular weight of 540.43 g/mol. Its IUPAC name is (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
PubChem CID91526183
Molecular FormulaC23H23Cl2N3O6S
Molecular Weight540.43 g/mol
Exact Mass539.07
IUPAC Name(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
SMILESCC1(C)SC[C@H](C(=O)N[C@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)N1C(=O)O
InChIInChI=1S/C23H23Cl2N3O6S/c1-23(2)28(22(33)34)17(11-35-23)19(29)27-16(21(31)32)10-12-6-8-13(9-7-12)26-20(30)18-14(24)4-3-5-15(18)25/h3-9,16-17H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m1/s1
InChIKeyYHWTUQOGSSFNHG-IAGOWNOFSA-N
XLogP4.19
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.43
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-1-thia-4-azaspiro[4.4]nonane-4-carboxylic acid
CID 90696649
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69073967
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 91157244
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 20614703
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 22898788
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-ethyl-6-methylbenzoyl)amino]propanoic acid
CID 18469459
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid (CID 91526183) is (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid is CC1(C)SC[C@H](C(=O)N[C@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)N1C(=O)O.
What is the InChIKey of (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid?
The InChIKey is YHWTUQOGSSFNHG-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H23Cl2N3O6S/c1-23(2)28(22(33)34)17(11-35-23)19(29)27-16(21(31)32)10-12-6-8-13(9-7-12)26-20(30)18-14(24)4-3-5-15(18)25/h3-9,16-17H,10-11H2,1-2H3,(H,26,30)(H,27,29)(H,31,32)(H,33,34)/t16-,17-/m1/s1.
What are the key properties of (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid?
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid has a molecular weight of 540.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid is sourced from PubChem (CID 91526183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).