2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid

C13H18N2O4S2 — CID 14236651

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSSc1ccccn1)C(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-9(11(16)17)8-20-21-10-6-4-5-7-14-10/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXTLMRQHNCDVULJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.80
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid (PubChem CID 14236651) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
PubChem CID14236651
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(CSSc1ccccn1)C(=O)O
InChIInChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-9(11(16)17)8-20-21-10-6-4-5-7-14-10/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyXTLMRQHNCDVULJ-UHFFFAOYSA-N
XLogP2.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(oxaloamino)-3-(pyridin-4-yldisulfanyl)propanoic acid
CID 70694211
Cysteine-2-mercaptopyridine
CID 128876
t-butyloxycarbonyl-(S-(3-nitro-2-pyridinesulfenyl))cysteine
CID 131299
6-{3-[(Pyridin-2-yl)disulfanyl]propanamido}hexanoic acid
CID 12795574
methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138972968
(2-(Pyridin-2-ylsulfanyl)-acetylamino)-acetic acid
CID 676603
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoate
CID 66972562
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
S-pyridyl-ethyl cysteine
CID 129716728
3-(2-Pyridyldithio)propionylglycine
CID 129775323
(2R)-2-acetamido-3-(pyridin-2-yldisulfanyl)propanoic acid
CID 138968842
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-2-ylsulfinylbutanoate
CID 166951388

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid (CID 14236651) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid is CC(C)(C)OC(=O)NC(CSSc1ccccn1)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?
The InChIKey is XTLMRQHNCDVULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-13(2,3)19-12(18)15-9(11(16)17)8-20-21-10-6-4-5-7-14-10/h4-7,9H,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid is sourced from PubChem (CID 14236651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).