3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid

C13H25NO4S3 — CID 129048053

IUPAC3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
SMILESCSCCC(CSSCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4S3/c1-13(2,3)18-12(17)14-10(5-7-19-4)9-21-20-8-6-11(15)16/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyGZRZBHFLGJPXOQ-UHFFFAOYSA-N
MW355.55 g/mol
LogP3.49
Rot. Bonds10

About 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid

3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid (PubChem CID 129048053) has the molecular formula C13H25NO4S3 and a molecular weight of 355.55 g/mol. Its IUPAC name is 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
PubChem CID129048053
Molecular FormulaC13H25NO4S3
Molecular Weight355.55 g/mol
Exact Mass355.09
IUPAC Name3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
SMILESCSCCC(CSSCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4S3/c1-13(2,3)18-12(17)14-10(5-7-19-4)9-21-20-8-6-11(15)16/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyGZRZBHFLGJPXOQ-UHFFFAOYSA-N
XLogP3.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-amino-4-methylsulfanylbutan-2-yl]carbamate;tert-butyl N-[(2R)-4-amino-1-methylsulfanylbutan-2-yl]carbamate
CID 158541004
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[6-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]disulfanyl]hexanoate
CID 11764688
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 131750095
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(pentan-3-ylamino)butan-2-yl]carbamate
CID 43103815
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166331091
tert-butyl N-[(2S)-1-chloro-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 131217550
tert-butyl N-(5-methylsulfanylpent-1-en-3-yl)carbamate
CID 90058718
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid (CID 129048053) is 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid is CSCCC(CSSCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid?
The InChIKey is GZRZBHFLGJPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S3/c1-13(2,3)18-12(17)14-10(5-7-19-4)9-21-20-8-6-11(15)16/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid?
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid has a molecular weight of 355.55 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid is sourced from PubChem (CID 129048053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).