(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid

C8H15NO3S2 — CID 89028800

IUPAC(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
SMILESC=C(O)[C@@H](N)CSSC[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO3S2/c1-5(8(11)12)3-13-14-4-7(9)6(2)10/h5,7,10H,2-4,9H2,1H3,(H,11,12)/t5-,7-/m0/s1
InChIKeyRCUJCBIGKZIOGG-FSPLSTOPSA-N
MW237.35 g/mol
LogP1.49
Rot. Bonds7

About (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid

(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid (PubChem CID 89028800) has the molecular formula C8H15NO3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
PubChem CID89028800
Molecular FormulaC8H15NO3S2
Molecular Weight237.35 g/mol
Exact Mass237.05
IUPAC Name(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid
SMILESC=C(O)[C@@H](N)CSSC[C@H](C)C(=O)O
InChIInChI=1S/C8H15NO3S2/c1-5(8(11)12)3-13-14-4-7(9)6(2)10/h5,7,10H,2-4,9H2,1H3,(H,11,12)/t5-,7-/m0/s1
InChIKeyRCUJCBIGKZIOGG-FSPLSTOPSA-N
XLogP1.49
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(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-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984
(5S)-5-amino-6-[[(2S)-2-amino-5-carboxyhexyl]disulfanyl]-2-methylhexanoic acid
CID 10428114
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
(2S)-2-amino-3-(ethyldisulfanyl)propanoic acid
CID 46186615
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
3-[(2-amino-3-oxobutyl)disulfanyl]-2-(methylamino)propanoic acid
CID 58914401

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid (CID 89028800) is (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid is C=C(O)[C@@H](N)CSSC[C@H](C)C(=O)O.
What is the InChIKey of (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid?
The InChIKey is RCUJCBIGKZIOGG-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H15NO3S2/c1-5(8(11)12)3-13-14-4-7(9)6(2)10/h5,7,10H,2-4,9H2,1H3,(H,11,12)/t5-,7-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid?
(2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid has a molecular weight of 237.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-amino-3-hydroxybut-3-enyl]disulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 89028800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).