(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid

C18H28N2O7 — CID 175904575

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]21)C(=O)O
InChIInChI=1S/C18H28N2O7/c1-17(2,3)26-15(24)19-11(14(22)23)7-10-9-8-12(9)20(13(10)21)16(25)27-18(4,5)6/h9-12H,7-8H2,1-6H3,(H,19,24)(H,22,23)/t9-,10-,11+,12-/m1/s1
InChIKeyDGAQEMDCTRERDX-WISYIIOYSA-N
MW384.43 g/mol
LogP2.14
Rot. Bonds4

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid (PubChem CID 175904575) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid
PubChem CID175904575
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]21)C(=O)O
InChIInChI=1S/C18H28N2O7/c1-17(2,3)26-15(24)19-11(14(22)23)7-10-9-8-12(9)20(13(10)21)16(25)27-18(4,5)6/h9-12H,7-8H2,1-6H3,(H,19,24)(H,22,23)/t9-,10-,11+,12-/m1/s1
InChIKeyDGAQEMDCTRERDX-WISYIIOYSA-N
XLogP2.14
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid with MolForge

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Related Compounds

(2S)-3-(1-methyl-3-oxopyrazolidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166466438
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-7-yl]propanoic acid
CID 170880656
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168661576
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
(2S)-3-(1-deuteriocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrate
CID 140883558
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
(2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22812957

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid (CID 175904575) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid is CC(C)(C)OC(=O)N[C@@H](C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@@H]2C[C@@H]21)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid?
The InChIKey is DGAQEMDCTRERDX-WISYIIOYSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-17(2,3)26-15(24)19-11(14(22)23)7-10-9-8-12(9)20(13(10)21)16(25)27-18(4,5)6/h9-12H,7-8H2,1-6H3,(H,19,24)(H,22,23)/t9-,10-,11+,12-/m1/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1R,4R,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]propanoic acid is sourced from PubChem (CID 175904575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).