(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid

C7H15NO4S3 — CID 137348538

IUPAC(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(=O)O
InChIInChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1
InChIKeyCWMXJTTVAJOZEM-KVQBGUIXSA-N
MW273.40 g/mol
LogP-0.57
Rot. Bonds8

About (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid

(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid (PubChem CID 137348538) has the molecular formula C7H15NO4S3 and a molecular weight of 273.40 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid
PubChem CID137348538
Molecular FormulaC7H15NO4S3
Molecular Weight273.40 g/mol
Exact Mass273.02
IUPAC Name(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid
SMILESN[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(=O)O
InChIInChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1
InChIKeyCWMXJTTVAJOZEM-KVQBGUIXSA-N
XLogP-0.57
TPSA103.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.57
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol
CID 87643677
(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
(2R)-2-amino-3-(trisulfanyl)propanoic acid
CID 137350062
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-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
2-amino-3-sulfanylpropanoic acid
CID 21459566
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid (CID 137348538) is (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid is N[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid?
The InChIKey is CWMXJTTVAJOZEM-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H15NO4S3/c8-4(7(11)12)2-14-15-3-6(10)5(9)1-13/h4-6,9-10,13H,1-3,8H2,(H,11,12)/t4-,5+,6+/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid has a molecular weight of 273.40 g/mol, XLogP of -0.57, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S,3S)-2,3-dihydroxy-4-sulfanylbutyl]disulfanyl]propanoic acid is sourced from PubChem (CID 137348538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).