(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

C20H29N3O4 — CID 153456082

IUPAC(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
SMILESC/C(=N\OCC1=CC(C)(C)N(O)C1(C)C)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H29N3O4/c1-13(15-8-6-14(7-9-15)10-17(21)18(24)25)22-27-12-16-11-19(2,3)23(26)20(16,4)5/h6-9,11,17,26H,10,12,21H2,1-5H3,(H,24,25)/b22-13+/t17-/m0/s1
InChIKeyHZGBASDFJSQSOZ-KOWBDXASSA-N
MW375.47 g/mol
LogP2.57
Rot. Bonds7

About (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (PubChem CID 153456082) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
PubChem CID153456082
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
SMILESC/C(=N\OCC1=CC(C)(C)N(O)C1(C)C)c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H29N3O4/c1-13(15-8-6-14(7-9-15)10-17(21)18(24)25)22-27-12-16-11-19(2,3)23(26)20(16,4)5/h6-9,11,17,26H,10,12,21H2,1-5H3,(H,24,25)/b22-13+/t17-/m0/s1
InChIKeyHZGBASDFJSQSOZ-KOWBDXASSA-N
XLogP2.57
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-[(Z)-N-ethoxy-C-methylcarbonimidoyl]phenyl]pentan-3-one
CID 145131332
(2S)-2-amino-1-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]phenyl]-4-methylpentan-3-one
CID 162697786
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
CID 70446707
(2S)-2-amino-3-[4-(2-fluoroacetyl)phenyl]propanoic acid
CID 102494901
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid (CID 153456082) is (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is C/C(=N\OCC1=CC(C)(C)N(O)C1(C)C)c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?
The InChIKey is HZGBASDFJSQSOZ-KOWBDXASSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(15-8-6-14(7-9-15)10-17(21)18(24)25)22-27-12-16-11-19(2,3)23(26)20(16,4)5/h6-9,11,17,26H,10,12,21H2,1-5H3,(H,24,25)/b22-13+/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid has a molecular weight of 375.47 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(E)-N-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 153456082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).