(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid

C21H36N4O6S — CID 22083899

IUPAC(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H36N4O6S/c1-13(2)16(17(26)25-12-32-11-15(25)18(27)28)22-19(29)24-9-7-14(8-10-24)23(6)20(30)31-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyHAGBRNNUOQMRSZ-HOTGVXAUSA-N
MW472.61 g/mol
LogP2.04
Rot. Bonds5

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

(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 22083899) has the molecular formula C21H36N4O6S and a molecular weight of 472.61 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID22083899
Molecular FormulaC21H36N4O6S
Molecular Weight472.61 g/mol
Exact Mass472.24
IUPAC Name(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CSC[C@H]1C(=O)O
InChIInChI=1S/C21H36N4O6S/c1-13(2)16(17(26)25-12-32-11-15(25)18(27)28)22-19(29)24-9-7-14(8-10-24)23(6)20(30)31-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1
InChIKeyHAGBRNNUOQMRSZ-HOTGVXAUSA-N
XLogP2.04
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 22083899) is (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)[C@H](NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CSC[C@H]1C(=O)O.
What is the InChIKey of (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HAGBRNNUOQMRSZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H36N4O6S/c1-13(2)16(17(26)25-12-32-11-15(25)18(27)28)22-19(29)24-9-7-14(8-10-24)23(6)20(30)31-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,29)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 472.61 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-methyl-2-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carbonyl]amino]butanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 22083899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).