(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid

C25H48N2O11Se2 — CID 159182917

IUPAC(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[Se]CC[C@H](N)C(=O)O.C[Se]CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4Se.C10H18O5.C5H11NO2Se/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9-3-2-4(6)5(7)8/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13);1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t7-;;4-/m0.0/s1
InChIKeyKNCXJRVOADWKCP-CWKCZKLGSA-N
MW710.58 g/mol
LogP4.36
Rot. Bonds9

About (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid

(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid (PubChem CID 159182917) has the molecular formula C25H48N2O11Se2 and a molecular weight of 710.58 g/mol. Its IUPAC name is (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid
PubChem CID159182917
Molecular FormulaC25H48N2O11Se2
Molecular Weight710.58 g/mol
Exact Mass712.16
IUPAC Name(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[Se]CC[C@H](N)C(=O)O.C[Se]CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H19NO4Se.C10H18O5.C5H11NO2Se/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9-3-2-4(6)5(7)8/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13);1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t7-;;4-/m0.0/s1
InChIKeyKNCXJRVOADWKCP-CWKCZKLGSA-N
XLogP4.36
TPSA200.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.58
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid with MolForge

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Related Compounds

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-(diethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 95298292
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid (CID 159182917) is (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[Se]CC[C@H](N)C(=O)O.C[Se]CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid?
The InChIKey is KNCXJRVOADWKCP-CWKCZKLGSA-N. The full InChI is InChI=1S/C10H19NO4Se.C10H18O5.C5H11NO2Se/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9-3-2-4(6)5(7)8/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13);1-6H3;4H,2-3,6H2,1H3,(H,7,8)/t7-;;4-/m0.0/s1.
What are the key properties of (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid?
(2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid has a molecular weight of 710.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylselanylbutanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylselanylbutanoic acid is sourced from PubChem (CID 159182917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).