ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium

C14H26N2O6SY-2 — CID 159970550

IUPACethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium
SMILESCC.C[C-]=O.[CH2-]C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O.[Y]
InChIInChI=1S/C10H17N2O5S.C2H3O.C2H6.Y/c1-3-7(10(14)15)11-9(13)8-5-4-6-12(8)18(2,16)17;1-2-3;1-2;/h7-8H,1,3-6H2,2H3,(H,11,13)(H,14,15);1H3;1-2H3;/q2*-1;;/t7-,8-;;;/m0.../s1
InChIKeyKJYHIHKIRIKLIN-IXJBZROVSA-N
MW439.34 g/mol
LogP0.34
Rot. Bonds5

About ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium

ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium (PubChem CID 159970550) has the molecular formula C14H26N2O6SY-2 and a molecular weight of 439.34 g/mol. Its IUPAC name is ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium.

Molecular Properties

Compound Nameethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium
PubChem CID159970550
Molecular FormulaC14H26N2O6SY-2
Molecular Weight439.34 g/mol
Exact Mass439.06
IUPAC Nameethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium
SMILESCC.C[C-]=O.[CH2-]C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O.[Y]
InChIInChI=1S/C10H17N2O5S.C2H3O.C2H6.Y/c1-3-7(10(14)15)11-9(13)8-5-4-6-12(8)18(2,16)17;1-2-3;1-2;/h7-8H,1,3-6H2,2H3,(H,11,13)(H,14,15);1H3;1-2H3;/q2*-1;;/t7-,8-;;;/m0.../s1
InChIKeyKJYHIHKIRIKLIN-IXJBZROVSA-N
XLogP0.34
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium?
The IUPAC name of ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium (CID 159970550) is ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium.
What is the SMILES notation for ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium?
The canonical SMILES for ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium is CC.C[C-]=O.[CH2-]C[C@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O.[Y].
What is the InChIKey of ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium?
The InChIKey is KJYHIHKIRIKLIN-IXJBZROVSA-N. The full InChI is InChI=1S/C10H17N2O5S.C2H3O.C2H6.Y/c1-3-7(10(14)15)11-9(13)8-5-4-6-12(8)18(2,16)17;1-2-3;1-2;/h7-8H,1,3-6H2,2H3,(H,11,13)(H,14,15);1H3;1-2H3;/q2*-1;;/t7-,8-;;;/m0.../s1.
What are the key properties of ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium?
ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium has a molecular weight of 439.34 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanone;(2S)-2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]butanoic acid;yttrium is sourced from PubChem (CID 159970550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).