(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid

C15H21NO4Se — CID 59432022

IUPAC(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid
SMILESC[C@H]([Se]c1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO4Se/c1-10(21-11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12?/m0/s1
InChIKeyPVNCXTKBQWDTAT-NUHJPDEHSA-N
MW358.30 g/mol
LogP1.80
Rot. Bonds5

About (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid (PubChem CID 59432022) has the molecular formula C15H21NO4Se and a molecular weight of 358.30 g/mol. Its IUPAC name is (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid.

Molecular Properties

Compound Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid
PubChem CID59432022
Molecular FormulaC15H21NO4Se
Molecular Weight358.30 g/mol
Exact Mass359.06
IUPAC Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid
SMILESC[C@H]([Se]c1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO4Se/c1-10(21-11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12?/m0/s1
InChIKeyPVNCXTKBQWDTAT-NUHJPDEHSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid?
The IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid (CID 59432022) is (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid.
What is the SMILES notation for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid?
The canonical SMILES for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid is C[C@H]([Se]c1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid?
The InChIKey is PVNCXTKBQWDTAT-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H21NO4Se/c1-10(21-11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12?/m0/s1.
What are the key properties of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid?
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid has a molecular weight of 358.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylbutanoic acid is sourced from PubChem (CID 59432022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).