1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C21H31NO6 — CID 51349741

IUPAC1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-20(2,3)27-17(23)13-12-16(22-19(25)28-21(4,5)6)18(24)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25)/t16-/m1/s1
InChIKeyHBZPCEWVYMBFMV-MRXNPFEDSA-N
MW393.48 g/mol
LogP3.74
Rot. Bonds7

About 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 51349741) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID51349741
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO6/c1-20(2,3)27-17(23)13-12-16(22-19(25)28-21(4,5)6)18(24)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25)/t16-/m1/s1
InChIKeyHBZPCEWVYMBFMV-MRXNPFEDSA-N
XLogP3.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.74
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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Related Compounds

5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 51349741) is 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is HBZPCEWVYMBFMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)27-17(23)13-12-16(22-19(25)28-21(4,5)6)18(24)26-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H,22,25)/t16-/m1/s1.
What are the key properties of 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 393.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 51349741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).