(4S)-4-methyl-5-phenylselanylpentanoic acid

C12H16O2Se — CID 59962587

IUPAC(4S)-4-methyl-5-phenylselanylpentanoic acid
SMILESC[C@@H](CCC(=O)O)C[Se]c1ccccc1
InChIInChI=1S/C12H16O2Se/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyYZEAQENBIQIRSC-JTQLQIEISA-N
MW271.22 g/mol
LogP1.94
Rot. Bonds6

About (4S)-4-methyl-5-phenylselanylpentanoic acid

(4S)-4-methyl-5-phenylselanylpentanoic acid (PubChem CID 59962587) has the molecular formula C12H16O2Se and a molecular weight of 271.22 g/mol. Its IUPAC name is (4S)-4-methyl-5-phenylselanylpentanoic acid.

Molecular Properties

Compound Name(4S)-4-methyl-5-phenylselanylpentanoic acid
PubChem CID59962587
Molecular FormulaC12H16O2Se
Molecular Weight271.22 g/mol
Exact Mass272.03
IUPAC Name(4S)-4-methyl-5-phenylselanylpentanoic acid
SMILESC[C@@H](CCC(=O)O)C[Se]c1ccccc1
InChIInChI=1S/C12H16O2Se/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyYZEAQENBIQIRSC-JTQLQIEISA-N
XLogP1.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-phenylselanylpentanoic acid
CID 23379011
4-methyl-5-phenylselanylpentan-2-one
CID 87872805
(4R)-4-phenylselanylpentanoic acid
CID 101249625
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
3-methyl-1-phenylselanylbutan-2-ol
CID 12504209
methyl (4R)-4-hydroxy-5-phenylselanylpentanoate
CID 101347275
4-methyl-5-(2-prop-1-enylphenyl)pentanoic acid
CID 70297262
(2S)-3-methyl-1-phenylselanylbutan-2-amine
CID 11572279
N-(1-phenylselanylhexan-2-yl)acetamide
CID 12758741
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-5-phenylselanylpentanoic acid?
The IUPAC name of (4S)-4-methyl-5-phenylselanylpentanoic acid (CID 59962587) is (4S)-4-methyl-5-phenylselanylpentanoic acid.
What is the SMILES notation for (4S)-4-methyl-5-phenylselanylpentanoic acid?
The canonical SMILES for (4S)-4-methyl-5-phenylselanylpentanoic acid is C[C@@H](CCC(=O)O)C[Se]c1ccccc1.
What is the InChIKey of (4S)-4-methyl-5-phenylselanylpentanoic acid?
The InChIKey is YZEAQENBIQIRSC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16O2Se/c1-10(7-8-12(13)14)9-15-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (4S)-4-methyl-5-phenylselanylpentanoic acid?
(4S)-4-methyl-5-phenylselanylpentanoic acid has a molecular weight of 271.22 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-5-phenylselanylpentanoic acid is sourced from PubChem (CID 59962587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).