(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid

C15H21NO4Se — CID 11121876

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC[Se]c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4Se/c1-15(2,3)20-14(19)16-12(13(17)18)9-10-21-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyJEENTLZSRCYYDG-LBPRGKRZSA-N
MW358.30 g/mol
LogP1.80
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid (PubChem CID 11121876) has the molecular formula C15H21NO4Se and a molecular weight of 358.30 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
PubChem CID11121876
Molecular FormulaC15H21NO4Se
Molecular Weight358.30 g/mol
Exact Mass359.06
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC[Se]c1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4Se/c1-15(2,3)20-14(19)16-12(13(17)18)9-10-21-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyJEENTLZSRCYYDG-LBPRGKRZSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid (CID 11121876) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid is CC(C)(C)OC(=O)N[C@@H](CC[Se]c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The InChIKey is JEENTLZSRCYYDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4Se/c1-15(2,3)20-14(19)16-12(13(17)18)9-10-21-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid has a molecular weight of 358.30 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid is sourced from PubChem (CID 11121876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).