tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

C20H38N2O6 — CID 154721797

IUPACtert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-9-10-12-26-13-11-15(22-18(25)28-20(6,7)8)16(23)21-14(2)17(24)27-19(3,4)5/h14-15H,9-13H2,1-8H3,(H,21,23)(H,22,25)/t14-,15-/m0/s1
InChIKeyNFOHLGMSQOTODK-GJZGRUSLSA-N
MW402.53 g/mol
LogP2.93
Rot. Bonds10

About tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate

tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (PubChem CID 154721797) has the molecular formula C20H38N2O6 and a molecular weight of 402.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
PubChem CID154721797
Molecular FormulaC20H38N2O6
Molecular Weight402.53 g/mol
Exact Mass402.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
SMILESCCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O6/c1-9-10-12-26-13-11-15(22-18(25)28-20(6,7)8)16(23)21-14(2)17(24)27-19(3,4)5/h14-15H,9-13H2,1-8H3,(H,21,23)(H,22,25)/t14-,15-/m0/s1
InChIKeyNFOHLGMSQOTODK-GJZGRUSLSA-N
XLogP2.93
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate (CID 154721797) is tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is CCCCOCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
The InChIKey is NFOHLGMSQOTODK-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H38N2O6/c1-9-10-12-26-13-11-15(22-18(25)28-20(6,7)8)16(23)21-14(2)17(24)27-19(3,4)5/h14-15H,9-13H2,1-8H3,(H,21,23)(H,22,25)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate has a molecular weight of 402.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-4-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate is sourced from PubChem (CID 154721797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).