(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid

C22H22N2O4 — CID 124682868

IUPAC(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O4/c1-15(25)24-12-11-17-9-5-6-10-18(17)20(24)14-21(26)23-19(22(27)28)13-16-7-3-2-4-8-16/h2-12,19-20H,13-14H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m0/s1
InChIKeySZJPSLQMJNLSKZ-PMACEKPBSA-N
MW378.43 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 124682868) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID124682868
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H22N2O4/c1-15(25)24-12-11-17-9-5-6-10-18(17)20(24)14-21(26)23-19(22(27)28)13-16-7-3-2-4-8-16/h2-12,19-20H,13-14H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m0/s1
InChIKeySZJPSLQMJNLSKZ-PMACEKPBSA-N
XLogP2.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid (CID 124682868) is (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is SZJPSLQMJNLSKZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(25)24-12-11-17-9-5-6-10-18(17)20(24)14-21(26)23-19(22(27)28)13-16-7-3-2-4-8-16/h2-12,19-20H,13-14H2,1H3,(H,23,26)(H,27,28)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 124682868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).