3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid

C20H18N2O4 — CID 166000296

IUPAC3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1nccc2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c23-19(24)18(22-20(25)26-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-11,18H,12-13H2,(H,22,25)(H,23,24)
InChIKeyGXXUFHQFMHXZLR-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.16
Rot. Bonds6

About 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid

3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 166000296) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID166000296
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1nccc2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C20H18N2O4/c23-19(24)18(22-20(25)26-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-11,18H,12-13H2,(H,22,25)(H,23,24)
InChIKeyGXXUFHQFMHXZLR-UHFFFAOYSA-N
XLogP3.16
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
3-(3-hydroxy-6-methyl-2-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717212
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
benzyl N-[(2S)-1-[[(3S)-1-(isoquinolin-1-ylmethylamino)-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10029599
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
3-(4-methyl-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103822530
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 166000296) is 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1nccc2ccccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GXXUFHQFMHXZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-19(24)18(22-20(25)26-13-14-6-2-1-3-7-14)12-17-16-9-5-4-8-15(16)10-11-21-17/h1-11,18H,12-13H2,(H,22,25)(H,23,24).
What are the key properties of 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid?
3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 350.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 166000296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).