tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate

C20H37NO7 — CID 12003935

IUPACtert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
SMILESC[C@H](CO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14,22H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeySEGLXPRFMGSJTN-KBPBESRZSA-N
MW403.52 g/mol
LogP3.89
Rot. Bonds5

About tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate

tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate (PubChem CID 12003935) has the molecular formula C20H37NO7 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
PubChem CID12003935
Molecular FormulaC20H37NO7
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Nametert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate
SMILESC[C@H](CO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14,22H,11-12H2,1-10H3/t13-,14-/m0/s1
InChIKeySEGLXPRFMGSJTN-KBPBESRZSA-N
XLogP3.89
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate?
The IUPAC name of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate (CID 12003935) is tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate is C[C@H](CO)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate?
The InChIKey is SEGLXPRFMGSJTN-KBPBESRZSA-N. The full InChI is InChI=1S/C20H37NO7/c1-13(12-22)11-14(15(23)26-18(2,3)4)21(16(24)27-19(5,6)7)17(25)28-20(8,9)10/h13-14,22H,11-12H2,1-10H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate?
tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate has a molecular weight of 403.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-4-methylpentanoate is sourced from PubChem (CID 12003935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).