benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H23NO4 — CID 10994526

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyMYKBDRZGUBONDK-ZDUSSCGKSA-N
MW293.36 g/mol
LogP3.03
Rot. Bonds5

About benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10994526) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10994526
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyMYKBDRZGUBONDK-ZDUSSCGKSA-N
XLogP3.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10994526) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MYKBDRZGUBONDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-13(17-15(19)21-16(2,3)4)14(18)20-11-12-9-7-6-8-10-12/h6-10,13H,5,11H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 293.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10994526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).