benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C21H29NO7 — CID 10873222

IUPACbenzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-15(11-16(23)17-13-27-21(4,5)28-17)18(24)26-12-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyGZUSGEGSSQWOSY-NVXWUHKLSA-N
MW407.46 g/mol
LogP2.73
Rot. Bonds7

About benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10873222) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10873222
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Namebenzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-15(11-16(23)17-13-27-21(4,5)28-17)18(24)26-12-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyGZUSGEGSSQWOSY-NVXWUHKLSA-N
XLogP2.73
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10873222) is benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)[C@H]1COC(C)(C)O1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is GZUSGEGSSQWOSY-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H29NO7/c1-20(2,3)29-19(25)22-15(11-16(23)17-13-27-21(4,5)28-17)18(24)26-12-14-9-7-6-8-10-14/h6-10,15,17H,11-13H2,1-5H3,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 407.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 10873222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).