2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C11H20N2O6S2 — CID 175035908

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(SSCC(N)C(=O)O)C(N)C(=O)O
InChIInChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)7(6(13)9(16)17)21-20-4-5(12)8(14)15/h5-7H,4,12-13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQWQSYYNNSKGRHR-UHFFFAOYSA-N
MW340.42 g/mol
LogP-0.10
Rot. Bonds8

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 175035908) has the molecular formula C11H20N2O6S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID175035908
Molecular FormulaC11H20N2O6S2
Molecular Weight340.42 g/mol
Exact Mass340.08
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(SSCC(N)C(=O)O)C(N)C(=O)O
InChIInChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)7(6(13)9(16)17)21-20-4-5(12)8(14)15/h5-7H,4,12-13H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyQWQSYYNNSKGRHR-UHFFFAOYSA-N
XLogP-0.10
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-5-[(2-aminoacetyl)amino]-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-4-oxopentanoic acid
CID 90189413
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
2-amino-3-[[(Z)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]disulfanyl]propanoic acid
CID 163993084
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-3-nitropropanoic acid
CID 175872208
(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
tert-butyl 3-amino-2-[[3-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]disulfanyl]propanoate
CID 87968324
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 175035908) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(SSCC(N)C(=O)O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is QWQSYYNNSKGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S2/c1-11(2,3)19-10(18)7(6(13)9(16)17)21-20-4-5(12)8(14)15/h5-7H,4,12-13H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 340.42 g/mol, XLogP of -0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 175035908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).