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(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid

C26H32N2O6 — CID 135512582

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](/N=C/c1cccc(-c2cccc(/C=N/[C@H](C(=O)O)C(C)(C)C)c2O)c1O)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-25(2,3)21(23(31)32)27-13-15-9-7-11-17(19(15)29)18-12-8-10-16(20(18)30)14-28-22(24(33)34)26(4,5)6/h7-14,21-22,29-30H,1-6H3,(H,31,32)(H,33,34)/b27-13+,28-14+/t21-,22-/m1/s1
InChIKeyDDJJLIQTIPYLBA-RVAQNATGSA-N
MW468.55 g/mol
LogP4.60
Rot. Bonds7

About (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid

(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid (PubChem CID 135512582) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid
PubChem CID135512582
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Name(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](/N=C/c1cccc(-c2cccc(/C=N/[C@H](C(=O)O)C(C)(C)C)c2O)c1O)C(=O)O
InChIInChI=1S/C26H32N2O6/c1-25(2,3)21(23(31)32)27-13-15-9-7-11-17(19(15)29)18-12-8-10-16(20(18)30)14-28-22(24(33)34)26(4,5)6/h7-14,21-22,29-30H,1-6H3,(H,31,32)(H,33,34)/b27-13+,28-14+/t21-,22-/m1/s1
InChIKeyDDJJLIQTIPYLBA-RVAQNATGSA-N
XLogP4.60
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid (CID 135512582) is (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](/N=C/c1cccc(-c2cccc(/C=N/[C@H](C(=O)O)C(C)(C)C)c2O)c1O)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid?
The InChIKey is DDJJLIQTIPYLBA-RVAQNATGSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-25(2,3)21(23(31)32)27-13-15-9-7-11-17(19(15)29)18-12-8-10-16(20(18)30)14-28-22(24(33)34)26(4,5)6/h7-14,21-22,29-30H,1-6H3,(H,31,32)(H,33,34)/b27-13+,28-14+/t21-,22-/m1/s1.
What are the key properties of (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid?
(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid has a molecular weight of 468.55 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135512582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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