(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

C21H29N3O3 — CID 136740404

IUPAC(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(C)c1cc(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)14-7-13(18(25)16(8-14)21(4,5)6)10-23-17(19(26)27)9-15-11-22-12-24-15/h7-8,10-12,17,25H,9H2,1-6H3,(H,22,24)(H,26,27)/b23-10+/t17-/m0/s1
InChIKeyIKIUADSQOPNPPB-LVGSUZFTSA-N
MW371.48 g/mol
LogP3.83
Rot. Bonds5

About (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 136740404) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID136740404
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(C)(C)c1cc(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)14-7-13(18(25)16(8-14)21(4,5)6)10-23-17(19(26)27)9-15-11-22-12-24-15/h7-8,10-12,17,25H,9H2,1-6H3,(H,22,24)(H,26,27)/b23-10+/t17-/m0/s1
InChIKeyIKIUADSQOPNPPB-LVGSUZFTSA-N
XLogP3.83
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740405
(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135929337
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135508465
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136814344
2-[[4-(diethylamino)phenyl]diazenyl]-3-(1H-imidazol-5-yl)propanoic acid
CID 12059558
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]urea
CID 135824495
CID 173199978
CID 173199978

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 136740404) is (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)(C)c1cc(/C=N/[C@@H](Cc2cnc[nH]2)C(=O)O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IKIUADSQOPNPPB-LVGSUZFTSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,3)14-7-13(18(25)16(8-14)21(4,5)6)10-23-17(19(26)27)9-15-11-22-12-24-15/h7-8,10-12,17,25H,9H2,1-6H3,(H,22,24)(H,26,27)/b23-10+/t17-/m0/s1.
What are the key properties of (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 136740404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).