2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid

C21H24N2O5 — CID 118176997

IUPAC2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)C2(CCC2)CN(Cc2ccc(C3CC3)cc2)C1=O
InChIInChI=1S/C21H24N2O5/c24-16(25)10-22-19(27)17-18(26)21(8-1-9-21)12-23(20(17)28)11-13-2-4-14(5-3-13)15-6-7-15/h2-5,15,26H,1,6-12H2,(H,22,27)(H,24,25)
InChIKeySBHFDDKPHFGVNC-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.09
Rot. Bonds6

About 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid

2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid (PubChem CID 118176997) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
PubChem CID118176997
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)C2(CCC2)CN(Cc2ccc(C3CC3)cc2)C1=O
InChIInChI=1S/C21H24N2O5/c24-16(25)10-22-19(27)17-18(26)21(8-1-9-21)12-23(20(17)28)11-13-2-4-14(5-3-13)15-6-7-15/h2-5,15,26H,1,6-12H2,(H,22,27)(H,24,25)
InChIKeySBHFDDKPHFGVNC-UHFFFAOYSA-N
XLogP2.09
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.09
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-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid (CID 118176997) is 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)C2(CCC2)CN(Cc2ccc(C3CC3)cc2)C1=O.
What is the InChIKey of 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid?
The InChIKey is SBHFDDKPHFGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-16(25)10-22-19(27)17-18(26)21(8-1-9-21)12-23(20(17)28)11-13-2-4-14(5-3-13)15-6-7-15/h2-5,15,26H,1,6-12H2,(H,22,27)(H,24,25).
What are the key properties of 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid?
2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-cyclopropylphenyl)methyl]-9-hydroxy-7-oxo-6-azaspiro[3.5]non-8-ene-8-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).