3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid

C15H28N2O6S2 — CID 166331091

IUPAC3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOC[C@@H](CC(=O)NCCSSCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6S2/c1-15(2,3)23-14(21)17-11(10-22-4)9-12(18)16-6-8-25-24-7-5-13(19)20/h11H,5-10H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m1/s1
InChIKeyZLPOEMDWQHUACY-LLVKDONJSA-N
MW396.53 g/mol
LogP1.89
Rot. Bonds12

About 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166331091) has the molecular formula C15H28N2O6S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166331091
Molecular FormulaC15H28N2O6S2
Molecular Weight396.53 g/mol
Exact Mass396.14
IUPAC Name3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOC[C@@H](CC(=O)NCCSSCCC(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O6S2/c1-15(2,3)23-14(21)17-11(10-22-4)9-12(18)16-6-8-25-24-7-5-13(19)20/h11H,5-10H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m1/s1
InChIKeyZLPOEMDWQHUACY-LLVKDONJSA-N
XLogP1.89
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[2-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166325174
3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl]disulfanyl]propanoic acid
CID 129048053
3-[2-[[(3R)-3-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]ethyldisulfanyl]propanoic acid
CID 167755607
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
(4R)-5-methoxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 170910958
tert-butyl N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]carbamate
CID 53259998
tert-butyl N-[3-methoxy-2-(methylcarbamoylamino)propyl]carbamate
CID 58758815
3-(2-carboxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 75210731
tert-butyl N-[(2S)-1-methoxy-6-(methylamino)hexan-2-yl]carbamate
CID 152912465
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
CID 10341184

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid (CID 166331091) is 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid is COC[C@@H](CC(=O)NCCSSCCC(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is ZLPOEMDWQHUACY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H28N2O6S2/c1-15(2,3)23-14(21)17-11(10-22-4)9-12(18)16-6-8-25-24-7-5-13(19)20/h11H,5-10H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t11-/m1/s1.
What are the key properties of 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 396.53 g/mol, XLogP of 1.89, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166331091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).