(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid

C14H24N2O5S — CID 10830416

IUPAC(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-8(2)10(15-13(20)21-14(3,4)5)11(17)16-7-22-6-9(16)12(18)19/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1
InChIKeyHVEVZORUDXTTHB-UWVGGRQHSA-N
MW332.42 g/mol
LogP1.52
Rot. Bonds4

About (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid

(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 10830416) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID10830416
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O5S/c1-8(2)10(15-13(20)21-14(3,4)5)11(17)16-7-22-6-9(16)12(18)19/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1
InChIKeyHVEVZORUDXTTHB-UWVGGRQHSA-N
XLogP1.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 23435303
CID 23435303
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
6,6-dimethyl-3-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167815
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.4]octane-7-carboxylic acid
CID 76757085
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
tert-butyl N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 167207271
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 10830416) is (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HVEVZORUDXTTHB-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-8(2)10(15-13(20)21-14(3,4)5)11(17)16-7-22-6-9(16)12(18)19/h8-10H,6-7H2,1-5H3,(H,15,20)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 10830416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).