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

C15H21NO4 — CID 10972741

IUPACbenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyKZNCFIIFMFCSHL-NSHDSACASA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds4

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

benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 10972741) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID10972741
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namebenzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1
InChIKeyKZNCFIIFMFCSHL-NSHDSACASA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
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]propanoate?
The IUPAC name of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 10972741) is benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KZNCFIIFMFCSHL-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(16-14(18)20-15(2,3)4)13(17)19-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 279.34 g/mol, XLogP of 2.64, 4 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]propanoate is sourced from PubChem (CID 10972741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).