[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium

C13H27N2O3S2Y- — CID 58682524

IUPAC[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium
SMILESCSCC[C@H](C=O)NOC(=O)[C@@H](N)CCSC.[CH2-]CC.[Y]
InChIInChI=1S/C10H20N2O3S2.C3H7.Y/c1-16-5-3-8(7-13)12-15-10(14)9(11)4-6-17-2;1-3-2;/h7-9,12H,3-6,11H2,1-2H3;1,3H2,2H3;/q;-1;/t8-,9+;;/m1../s1
InChIKeyYGWMEUQNGNVFDC-BPRGXCPLSA-N
MW412.41 g/mol
LogP1.66
Rot. Bonds10

About [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium

[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium (PubChem CID 58682524) has the molecular formula C13H27N2O3S2Y- and a molecular weight of 412.41 g/mol. Its IUPAC name is [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium.

Molecular Properties

Compound Name[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium
PubChem CID58682524
Molecular FormulaC13H27N2O3S2Y-
Molecular Weight412.41 g/mol
Exact Mass412.05
IUPAC Name[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium
SMILESCSCC[C@H](C=O)NOC(=O)[C@@H](N)CCSC.[CH2-]CC.[Y]
InChIInChI=1S/C10H20N2O3S2.C3H7.Y/c1-16-5-3-8(7-13)12-15-10(14)9(11)4-6-17-2;1-3-2;/h7-9,12H,3-6,11H2,1-2H3;1,3H2,2H3;/q;-1;/t8-,9+;;/m1../s1
InChIKeyYGWMEUQNGNVFDC-BPRGXCPLSA-N
XLogP1.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium with MolForge

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Related Compounds

(2R)-2-amino-4-methylsulfanyl-N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 89085990
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
(2S)-2-amino-3-methyl-N-[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]butanamide
CID 54091768
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309
[(2S)-2-amino-4-methylsulfanylbutanoyl] (2S)-2-formamido-4-methylpentanoate
CID 57229239
1-ethoxypropan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate
CID 103489110
N-(4-methylsulfanyl-1-oxobutan-2-yl)formamide
CID 78202361

Frequently Asked Questions

What is the IUPAC name of [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium?
The IUPAC name of [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium (CID 58682524) is [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium.
What is the SMILES notation for [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium?
The canonical SMILES for [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium is CSCC[C@H](C=O)NOC(=O)[C@@H](N)CCSC.[CH2-]CC.[Y].
What is the InChIKey of [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium?
The InChIKey is YGWMEUQNGNVFDC-BPRGXCPLSA-N. The full InChI is InChI=1S/C10H20N2O3S2.C3H7.Y/c1-16-5-3-8(7-13)12-15-10(14)9(11)4-6-17-2;1-3-2;/h7-9,12H,3-6,11H2,1-2H3;1,3H2,2H3;/q;-1;/t8-,9+;;/m1../s1.
What are the key properties of [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium?
[[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium has a molecular weight of 412.41 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]amino] (2S)-2-amino-4-methylsulfanylbutanoate;propane;yttrium is sourced from PubChem (CID 58682524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).