benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate

C22H21N3O4 — CID 53230948

IUPACbenzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21N3O4/c23-20(26)11-10-18(22(28)29-14-15-6-2-1-3-7-15)25-21(27)19-12-16-8-4-5-9-17(16)13-24-19/h1-9,12-13,18H,10-11,14H2,(H2,23,26)(H,25,27)/t18-/m0/s1
InChIKeyFXHKVDDRKSTCDL-SFHVURJKSA-N
MW391.43 g/mol
LogP2.34
Rot. Bonds8

About benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate

benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate (PubChem CID 53230948) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate
PubChem CID53230948
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namebenzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H21N3O4/c23-20(26)11-10-18(22(28)29-14-15-6-2-1-3-7-15)25-21(27)19-12-16-8-4-5-9-17(16)13-24-19/h1-9,12-13,18H,10-11,14H2,(H2,23,26)(H,25,27)/t18-/m0/s1
InChIKeyFXHKVDDRKSTCDL-SFHVURJKSA-N
XLogP2.34
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate (CID 53230948) is benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate?
The InChIKey is FXHKVDDRKSTCDL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21N3O4/c23-20(26)11-10-18(22(28)29-14-15-6-2-1-3-7-15)25-21(27)19-12-16-8-4-5-9-17(16)13-24-19/h1-9,12-13,18H,10-11,14H2,(H2,23,26)(H,25,27)/t18-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate?
benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate has a molecular weight of 391.43 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-(isoquinoline-3-carbonylamino)-5-oxopentanoate is sourced from PubChem (CID 53230948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).