2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid

C11H18N2O6S2 — CID 163993084

IUPAC2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\SSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h5-6H,4,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b7-5-
InChIKeyUCIXVCURUPCPIT-ALCCZGGFSA-N
MW338.41 g/mol
LogP1.23
Rot. Bonds7

About 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid

2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid (PubChem CID 163993084) has the molecular formula C11H18N2O6S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid
PubChem CID163993084
Molecular FormulaC11H18N2O6S2
Molecular Weight338.41 g/mol
Exact Mass338.06
IUPAC Name2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\SSCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h5-6H,4,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b7-5-
InChIKeyUCIXVCURUPCPIT-ALCCZGGFSA-N
XLogP1.23
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid (CID 163993084) is 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid is CC(C)(C)OC(=O)N/C(=C\SSCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid?
The InChIKey is UCIXVCURUPCPIT-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H18N2O6S2/c1-11(2,3)19-10(18)13-7(9(16)17)5-21-20-4-6(12)8(14)15/h5-6H,4,12H2,1-3H3,(H,13,18)(H,14,15)(H,16,17)/b7-5-.
What are the key properties of 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid?
2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid is sourced from PubChem (CID 163993084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).