tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C23H42N2O7 — CID 155588923

IUPACtert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC=C[C@H](CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-11-12-16(17(15-26)24-18(27)30-21(2,3)4)13-14-25(19(28)31-22(5,6)7)20(29)32-23(8,9)10/h11-12,16-17,26H,13-15H2,1-10H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyZZHAUBJUNLVHQH-IAGOWNOFSA-N
MW458.60 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155588923) has the molecular formula C23H42N2O7 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID155588923
Molecular FormulaC23H42N2O7
Molecular Weight458.60 g/mol
Exact Mass458.30
IUPAC Nametert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC=C[C@H](CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H42N2O7/c1-11-12-16(17(15-26)24-18(27)30-21(2,3)4)13-14-25(19(28)31-22(5,6)7)20(29)32-23(8,9)10/h11-12,16-17,26H,13-15H2,1-10H3,(H,24,27)/t16-,17-/m1/s1
InChIKeyZZHAUBJUNLVHQH-IAGOWNOFSA-N
XLogP4.63
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155588923) is tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC=C[C@H](CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZZHAUBJUNLVHQH-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H42N2O7/c1-11-12-16(17(15-26)24-18(27)30-21(2,3)4)13-14-25(19(28)31-22(5,6)7)20(29)32-23(8,9)10/h11-12,16-17,26H,13-15H2,1-10H3,(H,24,27)/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]hex-4-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155588923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).