(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid

C16H23NO4Se — CID 10619262

IUPAC(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
SMILESCC(C[Se]c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO4Se/c1-11(10-22-12-8-6-5-7-9-12)13(14(18)19)17-15(20)21-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyXFHGSWOJBFICIE-YUZLPWPTSA-N
MW372.32 g/mol
LogP2.05
Rot. Bonds6

About (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid

(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid (PubChem CID 10619262) has the molecular formula C16H23NO4Se and a molecular weight of 372.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
PubChem CID10619262
Molecular FormulaC16H23NO4Se
Molecular Weight372.32 g/mol
Exact Mass373.08
IUPAC Name(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
SMILESCC(C[Se]c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO4Se/c1-11(10-22-12-8-6-5-7-9-12)13(14(18)19)17-15(20)21-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1
InChIKeyXFHGSWOJBFICIE-YUZLPWPTSA-N
XLogP2.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.05
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)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid (CID 10619262) is (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid is CC(C[Se]c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
The InChIKey is XFHGSWOJBFICIE-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H23NO4Se/c1-11(10-22-12-8-6-5-7-9-12)13(14(18)19)17-15(20)21-16(2,3)4/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid?
(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid has a molecular weight of 372.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid is sourced from PubChem (CID 10619262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).