[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid

C16H23NO6Se — CID 25111933

IUPAC[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid
SMILESCOC(=O)[C@H](Cc1ccc(C[Se](=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyCEUSGDKNGCAEAX-ZDUSSCGKSA-N
MW404.32 g/mol
LogP1.29
Rot. Bonds6

About [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid

[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid (PubChem CID 25111933) has the molecular formula C16H23NO6Se and a molecular weight of 404.32 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid.

Molecular Properties

Compound Name[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid
PubChem CID25111933
Molecular FormulaC16H23NO6Se
Molecular Weight404.32 g/mol
Exact Mass405.07
IUPAC Name[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid
SMILESCOC(=O)[C@H](Cc1ccc(C[Se](=O)O)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyCEUSGDKNGCAEAX-ZDUSSCGKSA-N
XLogP1.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid?
The IUPAC name of [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid (CID 25111933) is [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid.
What is the SMILES notation for [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid?
The canonical SMILES for [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid is COC(=O)[C@H](Cc1ccc(C[Se](=O)O)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid?
The InChIKey is CEUSGDKNGCAEAX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid?
[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid has a molecular weight of 404.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methaneseleninic acid is sourced from PubChem (CID 25111933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).