2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid

C6H12N2O6S4 — CID 87637300

IUPAC2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NS(=O)(O)=S)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O6S4/c7-3(5(9)10)1-16-17-2-4(6(11)12)8-18(13,14)15/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)(H,13,14,15)/t3?,4-/m0/s1
InChIKeySIRASOQMIVAWQS-BKLSDQPFSA-N
MW336.44 g/mol
LogP-1.04
Rot. Bonds9

About 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid

2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid (PubChem CID 87637300) has the molecular formula C6H12N2O6S4 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
PubChem CID87637300
Molecular FormulaC6H12N2O6S4
Molecular Weight336.44 g/mol
Exact Mass335.96
IUPAC Name2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid
SMILESNC(CSSC[C@H](NS(=O)(O)=S)C(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O6S4/c7-3(5(9)10)1-16-17-2-4(6(11)12)8-18(13,14)15/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)(H,13,14,15)/t3?,4-/m0/s1
InChIKeySIRASOQMIVAWQS-BKLSDQPFSA-N
XLogP-1.04
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
2-amino-3-[[2-carboxy-2-(chloroamino)ethyl]disulfanyl]propanoic acid
CID 21490626
(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
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401
2-amino-3-[[2-carboxy-2-(2,3-dihydroxypropanoylamino)ethyl]disulfanyl]propanoic acid
CID 23088926
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
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
(2R)-2-amino-3-[[(2R)-2-carboxy-2-(naphthalen-1-ylsulfonylamino)ethyl]disulfanyl]propanoic acid
CID 151966801
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;3-[[2-carboxy-2-(methylamino)ethyl]disulfanyl]-2-(methylamino)propanoic acid;2-(methylamino)-3-sulfanylpropanoic acid
CID 159528791

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid (CID 87637300) is 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid is NC(CSSC[C@H](NS(=O)(O)=S)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid?
The InChIKey is SIRASOQMIVAWQS-BKLSDQPFSA-N. The full InChI is InChI=1S/C6H12N2O6S4/c7-3(5(9)10)1-16-17-2-4(6(11)12)8-18(13,14)15/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)(H,13,14,15)/t3?,4-/m0/s1.
What are the key properties of 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid?
2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid has a molecular weight of 336.44 g/mol, XLogP of -1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[(2R)-2-carboxy-2-(hydroxysulfonothioylamino)ethyl]disulfanyl]propanoic acid is sourced from PubChem (CID 87637300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).