2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid

C21H21N3O5S — CID 118176898

IUPAC2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2cnc(-c3ccccc3)s2)C1=O
InChIInChI=1S/C21H21N3O5S/c25-15-9-21(7-4-8-21)24(20(29)17(15)18(28)22-11-16(26)27)12-14-10-23-19(30-14)13-5-2-1-3-6-13/h1-3,5-6,10,25H,4,7-9,11-12H2,(H,22,28)(H,26,27)
InChIKeyRTCMNLHBXBKWQC-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.48
Rot. Bonds6

About 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid

2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid (PubChem CID 118176898) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
PubChem CID118176898
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2cnc(-c3ccccc3)s2)C1=O
InChIInChI=1S/C21H21N3O5S/c25-15-9-21(7-4-8-21)24(20(29)17(15)18(28)22-11-16(26)27)12-14-10-23-19(30-14)13-5-2-1-3-6-13/h1-3,5-6,10,25H,4,7-9,11-12H2,(H,22,28)(H,26,27)
InChIKeyRTCMNLHBXBKWQC-UHFFFAOYSA-N
XLogP2.48
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118176906
2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118113220
2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
CID 118177011
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[4-hydroxy-2,2-dimethyl-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118177039
2-[[4-hydroxy-6-oxo-1-[[4-(4-phenylphenyl)phenyl]methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118177165
2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118113223
9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid
CID 118113369
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176976
2-[[4-hydroxy-6-oxo-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
CID 118176815

Frequently Asked Questions

What is the IUPAC name of 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid (CID 118176898) is 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCC2)N(Cc2cnc(-c3ccccc3)s2)C1=O.
What is the InChIKey of 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
The InChIKey is RTCMNLHBXBKWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c25-15-9-21(7-4-8-21)24(20(29)17(15)18(28)22-11-16(26)27)12-14-10-23-19(30-14)13-5-2-1-3-6-13/h1-3,5-6,10,25H,4,7-9,11-12H2,(H,22,28)(H,26,27).
What are the key properties of 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid?
2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid has a molecular weight of 427.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).