(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid

C8H17N3O4S2 — CID 88520758

IUPAC(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESNCCOC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17N3O4S2/c9-1-2-15-8(14)6(11)4-17-16-3-5(10)7(12)13/h5-6H,1-4,9-11H2,(H,12,13)/t5-,6+/m1/s1
InChIKeyCNUIJQNDUWSXQB-RITPCOANSA-N
MW283.38 g/mol
LogP-1.39
Rot. Bonds9

About (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid

(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 88520758) has the molecular formula C8H17N3O4S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID88520758
Molecular FormulaC8H17N3O4S2
Molecular Weight283.38 g/mol
Exact Mass283.07
IUPAC Name(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESNCCOC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)O
InChIInChI=1S/C8H17N3O4S2/c9-1-2-15-8(14)6(11)4-17-16-3-5(10)7(12)13/h5-6H,1-4,9-11H2,(H,12,13)/t5-,6+/m1/s1
InChIKeyCNUIJQNDUWSXQB-RITPCOANSA-N
XLogP-1.39
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
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

(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-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
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
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
CID 166520094
2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 171574308
ethyl 2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoate
CID 11426

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid (CID 88520758) is (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid is NCCOC(=O)[C@@H](N)CSSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is CNUIJQNDUWSXQB-RITPCOANSA-N. The full InChI is InChI=1S/C8H17N3O4S2/c9-1-2-15-8(14)6(11)4-17-16-3-5(10)7(12)13/h5-6H,1-4,9-11H2,(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid?
(2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 283.38 g/mol, XLogP of -1.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(2R)-2-amino-3-(2-aminoethoxy)-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 88520758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).