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

C26H22N2O3 — CID 53231049

IUPACbenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C26H22N2O3/c29-25(23-16-21-13-7-8-14-22(21)17-27-23)28-24(15-19-9-3-1-4-10-19)26(30)31-18-20-11-5-2-6-12-20/h1-14,16-17,24H,15,18H2,(H,28,29)/t24-/m0/s1
InChIKeySYSXIQSCCOBQPW-DEOSSOPVSA-N
MW410.47 g/mol
LogP4.32
Rot. Bonds7

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

benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate (PubChem CID 53231049) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate
PubChem CID53231049
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C26H22N2O3/c29-25(23-16-21-13-7-8-14-22(21)17-27-23)28-24(15-19-9-3-1-4-10-19)26(30)31-18-20-11-5-2-6-12-20/h1-14,16-17,24H,15,18H2,(H,28,29)/t24-/m0/s1
InChIKeySYSXIQSCCOBQPW-DEOSSOPVSA-N
XLogP4.32
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.32
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)-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate (CID 53231049) is benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1cc2ccccc2cn1.
What is the InChIKey of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate?
The InChIKey is SYSXIQSCCOBQPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25(23-16-21-13-7-8-14-22(21)17-27-23)28-24(15-19-9-3-1-4-10-19)26(30)31-18-20-11-5-2-6-12-20/h1-14,16-17,24H,15,18H2,(H,28,29)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate?
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-phenylpropanoate has a molecular weight of 410.47 g/mol, XLogP of 4.32, 7 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)-3-phenylpropanoate is sourced from PubChem (CID 53231049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).