3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid

C15H23N3O5S3 — CID 166424930

IUPAC3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(C(=O)NCCSSCCC(=O)O)s1
InChIInChI=1S/C15H23N3O5S3/c1-15(2,3)23-14(22)18-9-11-17-8-10(26-11)13(21)16-5-7-25-24-6-4-12(19)20/h8H,4-7,9H2,1-3H3,(H,16,21)(H,18,22)(H,19,20)
InChIKeyPBIRPHBRVNQWNK-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.75
Rot. Bonds10

About 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424930) has the molecular formula C15H23N3O5S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424930
Molecular FormulaC15H23N3O5S3
Molecular Weight421.57 g/mol
Exact Mass421.08
IUPAC Name3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(C(=O)NCCSSCCC(=O)O)s1
InChIInChI=1S/C15H23N3O5S3/c1-15(2,3)23-14(22)18-9-11-17-8-10(26-11)13(21)16-5-7-25-24-6-4-12(19)20/h8H,4-7,9H2,1-3H3,(H,16,21)(H,18,22)(H,19,20)
InChIKeyPBIRPHBRVNQWNK-UHFFFAOYSA-N
XLogP2.75
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid with MolForge

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Related Compounds

tert-butyl N-[[5-[(Z)-N'-hydroxycarbamimidoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 163225686
3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422707
3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422553
2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3,4-thiadiazol-2-yl]acetic acid
CID 126689942
tert-butyl N-[[5-(azidomethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 167276246
tert-butyl N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]carbamate
CID 133059461
3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166422330
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1,3-thiazole-5-carboxylic acid
CID 87648198
3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166325174
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166424930) is 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)NCc1ncc(C(=O)NCCSSCCC(=O)O)s1.
What is the InChIKey of 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is PBIRPHBRVNQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S3/c1-15(2,3)23-14(22)18-9-11-17-8-10(26-11)13(21)16-5-7-25-24-6-4-12(19)20/h8H,4-7,9H2,1-3H3,(H,16,21)(H,18,22)(H,19,20).
What are the key properties of 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 421.57 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-5-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).