2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C19H22N2O5 — CID 118176816

IUPAC2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)CCCC3)C1=O
InChIInChI=1S/C19H22N2O5/c22-15-7-8-21(19(26)17(15)18(25)20-10-16(23)24)11-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,22H,1-4,7-8,10-11H2,(H,20,25)(H,23,24)
InChIKeyJKYMQXFDRUJWIU-UHFFFAOYSA-N
MW358.39 g/mol
LogP1.31
Rot. Bonds5

About 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 118176816) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID118176816
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)CCCC3)C1=O
InChIInChI=1S/C19H22N2O5/c22-15-7-8-21(19(26)17(15)18(25)20-10-16(23)24)11-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,22H,1-4,7-8,10-11H2,(H,20,25)(H,23,24)
InChIKeyJKYMQXFDRUJWIU-UHFFFAOYSA-N
XLogP1.31
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 118176816) is 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc3c(c2)CCCC3)C1=O.
What is the InChIKey of 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is JKYMQXFDRUJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c22-15-7-8-21(19(26)17(15)18(25)20-10-16(23)24)11-12-5-6-13-3-1-2-4-14(13)9-12/h5-6,9,22H,1-4,7-8,10-11H2,(H,20,25)(H,23,24).
What are the key properties of 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 358.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-6-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).