2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid

C20H23N3O5 — CID 142841125

IUPAC2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid
SMILESC=C(CO)CN(CC(=O)O)C(=O)C(CC)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C20H23N3O5/c1-3-16(20(28)23(11-17(25)26)10-13(2)12-24)22-19(27)18-15-7-5-4-6-14(15)8-9-21-18/h4-9,16,24H,2-3,10-12H2,1H3,(H,22,27)(H,25,26)
InChIKeyNOPICYATLBZJGR-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.20
Rot. Bonds9

About 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid

2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid (PubChem CID 142841125) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid
PubChem CID142841125
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid
SMILESC=C(CO)CN(CC(=O)O)C(=O)C(CC)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C20H23N3O5/c1-3-16(20(28)23(11-17(25)26)10-13(2)12-24)22-19(27)18-15-7-5-4-6-14(15)8-9-21-18/h4-9,16,24H,2-3,10-12H2,1H3,(H,22,27)(H,25,26)
InChIKeyNOPICYATLBZJGR-UHFFFAOYSA-N
XLogP1.20
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid (CID 142841125) is 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid is C=C(CO)CN(CC(=O)O)C(=O)C(CC)NC(=O)c1nccc2ccccc12.
What is the InChIKey of 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid?
The InChIKey is NOPICYATLBZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-16(20(28)23(11-17(25)26)10-13(2)12-24)22-19(27)18-15-7-5-4-6-14(15)8-9-21-18/h4-9,16,24H,2-3,10-12H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid?
2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid has a molecular weight of 385.42 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)prop-2-enyl-[2-(isoquinoline-1-carbonylamino)butanoyl]amino]acetic acid is sourced from PubChem (CID 142841125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).