(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid

C18H25N5O4 — CID 10809473

IUPAC(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C(=O)O
InChIInChI=1S/C18H25N5O4/c19-15(18(26)27)10-21-16(24)11-23-6-3-12-1-2-13(9-14(12)17(23)25)22-7-4-20-5-8-22/h1-2,9,15,20H,3-8,10-11,19H2,(H,21,24)(H,26,27)/t15-/m0/s1
InChIKeyAIDJZQPBMUHOJS-HNNXBMFYSA-N
MW375.43 g/mol
LogP-1.38
Rot. Bonds6

About (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid

(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (PubChem CID 10809473) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
PubChem CID10809473
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid
SMILESN[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C(=O)O
InChIInChI=1S/C18H25N5O4/c19-15(18(26)27)10-21-16(24)11-23-6-3-12-1-2-13(9-14(12)17(23)25)22-7-4-20-5-8-22/h1-2,9,15,20H,3-8,10-11,19H2,(H,21,24)(H,26,27)/t15-/m0/s1
InChIKeyAIDJZQPBMUHOJS-HNNXBMFYSA-N
XLogP-1.38
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid (CID 10809473) is (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is N[C@@H](CNC(=O)CN1CCc2ccc(N3CCNCC3)cc2C1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is AIDJZQPBMUHOJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O4/c19-15(18(26)27)10-21-16(24)11-23-6-3-12-1-2-13(9-14(12)17(23)25)22-7-4-20-5-8-22/h1-2,9,15,20H,3-8,10-11,19H2,(H,21,24)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid?
(2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 375.43 g/mol, XLogP of -1.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 10809473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).