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

C22H22N2O3 — CID 53230830

IUPACbenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(2)20(22(26)27-14-16-8-4-3-5-9-16)24-21(25)19-12-17-10-6-7-11-18(17)13-23-19/h3-13,15,20H,14H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyKAGCLHIHNQBTPW-FQEVSTJZSA-N
MW362.43 g/mol
LogP3.73
Rot. Bonds6

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

benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate (PubChem CID 53230830) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate
PubChem CID53230830
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namebenzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O3/c1-15(2)20(22(26)27-14-16-8-4-3-5-9-16)24-21(25)19-12-17-10-6-7-11-18(17)13-23-19/h3-13,15,20H,14H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyKAGCLHIHNQBTPW-FQEVSTJZSA-N
XLogP3.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate (CID 53230830) is benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate?
The InChIKey is KAGCLHIHNQBTPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-15(2)20(22(26)27-14-16-8-4-3-5-9-16)24-21(25)19-12-17-10-6-7-11-18(17)13-23-19/h3-13,15,20H,14H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate?
benzyl (2S)-2-(isoquinoline-3-carbonylamino)-3-methylbutanoate has a molecular weight of 362.43 g/mol, XLogP of 3.73, 6 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-methylbutanoate is sourced from PubChem (CID 53230830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).