benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate

C20H18N2O3 — CID 53230829

IUPACbenzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-14(20(24)25-13-15-7-3-2-4-8-15)22-19(23)18-11-16-9-5-6-10-17(16)12-21-18/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyVEFCSKMONMXUKU-AWEZNQCLSA-N
MW334.38 g/mol
LogP3.10
Rot. Bonds5

About benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate

benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate (PubChem CID 53230829) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate
PubChem CID53230829
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate
SMILESC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-14(20(24)25-13-15-7-3-2-4-8-15)22-19(23)18-11-16-9-5-6-10-17(16)12-21-18/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyVEFCSKMONMXUKU-AWEZNQCLSA-N
XLogP3.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate?
The IUPAC name of benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate (CID 53230829) is benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate is C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate?
The InChIKey is VEFCSKMONMXUKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(20(24)25-13-15-7-3-2-4-8-15)22-19(23)18-11-16-9-5-6-10-17(16)12-21-18/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate?
benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate has a molecular weight of 334.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(isoquinoline-3-carbonylamino)propanoate is sourced from PubChem (CID 53230829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).