methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

C16H22N2O5 — CID 142095140

IUPACmethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-11(7-9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyLYRJVJQEKZHGGU-JTQLQIEISA-N
MW322.36 g/mol
LogP2.32
Rot. Bonds4

About methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate

methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (PubChem CID 142095140) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
PubChem CID142095140
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-11(7-9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1
InChIKeyLYRJVJQEKZHGGU-JTQLQIEISA-N
XLogP2.32
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate (CID 142095140) is methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
The InChIKey is LYRJVJQEKZHGGU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(17-15(21)23-16(2,3)4)13(19)18-12-8-6-11(7-9-12)14(20)22-5/h6-10H,1-5H3,(H,17,21)(H,18,19)/t10-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate is sourced from PubChem (CID 142095140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).