4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C20H29NO6 — CID 10474854

IUPAC4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-19(2,3)26-17(23)15(21-18(24)27-20(4,5)6)12-16(22)25-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,21,24)/t15-/m0/s1
InChIKeyBFROBHITTVOPDW-HNNXBMFYSA-N
MW379.45 g/mol
LogP3.35
Rot. Bonds6

About 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 10474854) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID10474854
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO6/c1-19(2,3)26-17(23)15(21-18(24)27-20(4,5)6)12-16(22)25-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,21,24)/t15-/m0/s1
InChIKeyBFROBHITTVOPDW-HNNXBMFYSA-N
XLogP3.35
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 10474854) is 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is BFROBHITTVOPDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-19(2,3)26-17(23)15(21-18(24)27-20(4,5)6)12-16(22)25-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,21,24)/t15-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 379.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 10474854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).