2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid

C9H16N2O7S2 — CID 23088926

IUPAC2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSCC(NC(=O)C(O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O7S2/c10-4(8(15)16)2-19-20-3-5(9(17)18)11-7(14)6(13)1-12/h4-6,12-13H,1-3,10H2,(H,11,14)(H,15,16)(H,17,18)
InChIKeyQAADFHZZWYBNFF-UHFFFAOYSA-N
MW328.37 g/mol
LogP-2.30
Rot. Bonds10

About 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid

2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid (PubChem CID 23088926) has the molecular formula C9H16N2O7S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
PubChem CID23088926
Molecular FormulaC9H16N2O7S2
Molecular Weight328.37 g/mol
Exact Mass328.04
IUPAC Name2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSCC(NC(=O)C(O)CO)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O7S2/c10-4(8(15)16)2-19-20-3-5(9(17)18)11-7(14)6(13)1-12/h4-6,12-13H,1-3,10H2,(H,11,14)(H,15,16)(H,17,18)
InChIKeyQAADFHZZWYBNFF-UHFFFAOYSA-N
XLogP-2.30
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

2-amino-3-[[(2R)-2-carboxy-2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethyl]disulfanyl]propanoic acid
CID 90477669
3-amino-4-[[(1R)-2-[[(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 88506770
CID 170171957
CID 170171957
2-amino-3-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 54316714
(2S)-2-amino-5-[[(1R)-2-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 14253338
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-[[2-[(2-amino-3,3-dimethylbutanoyl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 23424270
(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-(2-aminopropanoylamino)-3-(ethyldisulfanyl)propanoic acid
CID 71317997
2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
CID 87637300

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid (CID 23088926) is 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid is NC(CSSCC(NC(=O)C(O)CO)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is QAADFHZZWYBNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7S2/c10-4(8(15)16)2-19-20-3-5(9(17)18)11-7(14)6(13)1-12/h4-6,12-13H,1-3,10H2,(H,11,14)(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid?
2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 328.37 g/mol, XLogP of -2.30, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 23088926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).