(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid

C9H18N2O4S2 — CID 122677561

IUPAC(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
SMILESCOC(=O)[C@@H](N)C(C)(C)SSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H18N2O4S2/c1-9(2,6(11)8(14)15-3)17-16-4-5(10)7(12)13/h5-6H,4,10-11H2,1-3H3,(H,12,13)/t5-,6-/m1/s1
InChIKeyVUZPLDBGQXRQOI-PHDIDXHHSA-N
MW282.39 g/mol
LogP0.06
Rot. Bonds7

About (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid

(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid (PubChem CID 122677561) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
PubChem CID122677561
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Name(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid
SMILESCOC(=O)[C@@H](N)C(C)(C)SSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H18N2O4S2/c1-9(2,6(11)8(14)15-3)17-16-4-5(10)7(12)13/h5-6H,4,10-11H2,1-3H3,(H,12,13)/t5-,6-/m1/s1
InChIKeyVUZPLDBGQXRQOI-PHDIDXHHSA-N
XLogP0.06
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
(3R)-4-[[(2R)-2-amino-3-oxobutyl]disulfanyl]-4-methyl-3-(methylamino)pentan-2-one
CID 149056505
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
CID 87090924
CID 87090924
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid (CID 122677561) is (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid is COC(=O)[C@@H](N)C(C)(C)SSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid?
The InChIKey is VUZPLDBGQXRQOI-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-9(2,6(11)8(14)15-3)17-16-4-5(10)7(12)13/h5-6H,4,10-11H2,1-3H3,(H,12,13)/t5-,6-/m1/s1.
What are the key properties of (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid?
(2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid has a molecular weight of 282.39 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[(3R)-3-amino-4-methoxy-2-methyl-4-oxobutan-2-yl]disulfanyl]propanoic acid is sourced from PubChem (CID 122677561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).