3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

C24H28N2O6S2 — CID 136754335

IUPAC3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)(SSC(C)(C)C(/N=C/c1ccccc1O)C(=O)O)C(/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C24H28N2O6S2/c1-23(2,19(21(29)30)25-13-15-9-5-7-11-17(15)27)33-34-24(3,4)20(22(31)32)26-14-16-10-6-8-12-18(16)28/h5-14,19-20,27-28H,1-4H3,(H,29,30)(H,31,32)/b25-13+,26-14+
InChIKeySRNJOIHHNNSBBT-BKHCZYBLSA-N
MW504.63 g/mol
LogP4.48
Rot. Bonds11

About 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid

3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (PubChem CID 136754335) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
PubChem CID136754335
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)(SSC(C)(C)C(/N=C/c1ccccc1O)C(=O)O)C(/N=C/c1ccccc1O)C(=O)O
InChIInChI=1S/C24H28N2O6S2/c1-23(2,19(21(29)30)25-13-15-9-5-7-11-17(15)27)33-34-24(3,4)20(22(31)32)26-14-16-10-6-8-12-18(16)28/h5-14,19-20,27-28H,1-4H3,(H,29,30)(H,31,32)/b25-13+,26-14+
InChIKeySRNJOIHHNNSBBT-BKHCZYBLSA-N
XLogP4.48
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
(2S)-2-[[3-[3-[[(1S)-1-carboxy-2,2-dimethylpropyl]iminomethyl]-2-hydroxyphenyl]-2-hydroxyphenyl]methylideneamino]-3,3-dimethylbutanoic acid
CID 135512582
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
CID 135445295
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
methyl 2-[(2-hydroxyphenyl)methylideneamino]propanoate
CID 135433741
2-[[(1S,2R)-1,2-bis(4-hydroxyphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]iminomethyl]phenol;cobalt
CID 135514483
2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanal
CID 136613128
N-tert-butyl-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137119691
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]phenol
CID 136722731
methyl 2-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanoate
CID 136898417

Frequently Asked Questions

What is the IUPAC name of 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The IUPAC name of 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid (CID 136754335) is 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is CC(C)(SSC(C)(C)C(/N=C/c1ccccc1O)C(=O)O)C(/N=C/c1ccccc1O)C(=O)O.
What is the InChIKey of 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
The InChIKey is SRNJOIHHNNSBBT-BKHCZYBLSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-23(2,19(21(29)30)25-13-15-9-5-7-11-17(15)27)33-34-24(3,4)20(22(31)32)26-14-16-10-6-8-12-18(16)28/h5-14,19-20,27-28H,1-4H3,(H,29,30)(H,31,32)/b25-13+,26-14+.
What are the key properties of 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid?
3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid has a molecular weight of 504.63 g/mol, XLogP of 4.48, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-carboxy-1-[(2-hydroxyphenyl)methylideneamino]-2-methylpropan-2-yl]disulfanyl]-2-[(2-hydroxyphenyl)methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 136754335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).