2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione

C14H16N2O7S2 — CID 174884413

IUPAC2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C6H12N2O4S2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h1-4H;3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyOFQJLBVCISRVQR-UHFFFAOYSA-N
MW388.42 g/mol
LogP0.19
Rot. Bonds7

About 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione (PubChem CID 174884413) has the molecular formula C14H16N2O7S2 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione.

Molecular Properties

Compound Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione
PubChem CID174884413
Molecular FormulaC14H16N2O7S2
Molecular Weight388.42 g/mol
Exact Mass388.04
IUPAC Name2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione
SMILESNC(CSSCC(N)C(=O)O)C(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C6H12N2O4S2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h1-4H;3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyOFQJLBVCISRVQR-UHFFFAOYSA-N
XLogP0.19
TPSA170.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-benzofuran-1,3-dione;urea
CID 87353578
(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
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
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione?
The IUPAC name of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione (CID 174884413) is 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione.
What is the SMILES notation for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione?
The canonical SMILES for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione is NC(CSSCC(N)C(=O)O)C(=O)O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione?
The InChIKey is OFQJLBVCISRVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C6H12N2O4S2/c9-7-5-3-1-2-4-6(5)8(10)11-7;7-3(5(9)10)1-13-14-2-4(8)6(11)12/h1-4H;3-4H,1-2,7-8H2,(H,9,10)(H,11,12).
What are the key properties of 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione?
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione has a molecular weight of 388.42 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;2-benzofuran-1,3-dione is sourced from PubChem (CID 174884413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).