methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate

C19H33N3O6S — CID 59415611

IUPACmethyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H33N3O6S/c1-11(2)13(15(24)22-9-10-29-16(22)17(25)27-8)20-14(23)12(3)21(7)18(26)28-19(4,5)6/h11-13,16H,9-10H2,1-8H3,(H,20,23)/t12-,13-,16?/m0/s1
InChIKeyPEQMNPXAORDUDK-VORVDWIASA-N
MW431.56 g/mol
LogP1.46
Rot. Bonds6

About methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate

methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 59415611) has the molecular formula C19H33N3O6S and a molecular weight of 431.56 g/mol. Its IUPAC name is methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate
PubChem CID59415611
Molecular FormulaC19H33N3O6S
Molecular Weight431.56 g/mol
Exact Mass431.21
IUPAC Namemethyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate
SMILESCOC(=O)C1SCCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C19H33N3O6S/c1-11(2)13(15(24)22-9-10-29-16(22)17(25)27-8)20-14(23)12(3)21(7)18(26)28-19(4,5)6/h11-13,16H,9-10H2,1-8H3,(H,20,23)/t12-,13-,16?/m0/s1
InChIKeyPEQMNPXAORDUDK-VORVDWIASA-N
XLogP1.46
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate with MolForge

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Related Compounds

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CID 134890772
CID 134890772
CID 272756
CID 272756
CID 314862
CID 314862
CID 10833114
CID 10833114
CID 10958124
CID 10958124
CID 12613551
CID 12613551
CID 10814833
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CID 10830416
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate?
The IUPAC name of methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate (CID 59415611) is methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate is COC(=O)C1SCCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate?
The InChIKey is PEQMNPXAORDUDK-VORVDWIASA-N. The full InChI is InChI=1S/C19H33N3O6S/c1-11(2)13(15(24)22-9-10-29-16(22)17(25)27-8)20-14(23)12(3)21(7)18(26)28-19(4,5)6/h11-13,16H,9-10H2,1-8H3,(H,20,23)/t12-,13-,16?/m0/s1.
What are the key properties of methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate?
methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 431.56 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 59415611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).