2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid

C21H24N2O6 — CID 118177011

IUPAC2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CC2)N(Cc2ccc(OCC3CC3)cc2)C1=O
InChIInChI=1S/C21H24N2O6/c24-16-9-21(7-8-21)23(20(28)18(16)19(27)22-10-17(25)26)11-13-3-5-15(6-4-13)29-12-14-1-2-14/h3-6,14,24H,1-2,7-12H2,(H,22,27)(H,25,26)
InChIKeyJLGMNGOAKVWUAP-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.75
Rot. Bonds8

About 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid

2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid (PubChem CID 118177011) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
PubChem CID118177011
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CC2)N(Cc2ccc(OCC3CC3)cc2)C1=O
InChIInChI=1S/C21H24N2O6/c24-16-9-21(7-8-21)23(20(28)18(16)19(27)22-10-17(25)26)11-13-3-5-15(6-4-13)29-12-14-1-2-14/h3-6,14,24H,1-2,7-12H2,(H,22,27)(H,25,26)
InChIKeyJLGMNGOAKVWUAP-UHFFFAOYSA-N
XLogP1.75
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid (CID 118177011) is 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CC2)N(Cc2ccc(OCC3CC3)cc2)C1=O.
What is the InChIKey of 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid?
The InChIKey is JLGMNGOAKVWUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-16-9-21(7-8-21)23(20(28)18(16)19(27)22-10-17(25)26)11-13-3-5-15(6-4-13)29-12-14-1-2-14/h3-6,14,24H,1-2,7-12H2,(H,22,27)(H,25,26).
What are the key properties of 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid?
2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 118177011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).