(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid

C13H15Cl2NO3 — CID 139074581

IUPAC(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)O
InChIInChI=1S/C13H15Cl2NO3/c1-3-7(2)11(13(18)19)16-6-8-4-9(14)5-10(15)12(8)17/h4-7,11,17H,3H2,1-2H3,(H,18,19)/b16-6+/t7-,11-/m0/s1
InChIKeyCTHWMVXCEVDSRZ-ZKKVCNLWSA-N
MW304.17 g/mol
LogP3.62
Rot. Bonds5

About (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid

(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid (PubChem CID 139074581) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
PubChem CID139074581
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)O
InChIInChI=1S/C13H15Cl2NO3/c1-3-7(2)11(13(18)19)16-6-8-4-9(14)5-10(15)12(8)17/h4-7,11,17H,3H2,1-2H3,(H,18,19)/b16-6+/t7-,11-/m0/s1
InChIKeyCTHWMVXCEVDSRZ-ZKKVCNLWSA-N
XLogP3.62
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-methylpentanoic acid
CID 136740401
ethyl (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxy-3-phenylpropanoate
CID 1352916
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
(2S,3S)-2-[[7-[8-[[(1S,2S)-1-carboxy-2-methylbutyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]-3-methylpentanoic acid
CID 135860647
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
2-[[3-chloro-5-methoxy-4-[(E)-3-phenylprop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824275
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
2,4-dichloro-6-[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol
CID 3884626
[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]urea
CID 793144
(2S)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 137077961
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
2,4-dichloro-6-[(4-propoxyphenyl)iminomethyl]phenol
CID 4662873

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid (CID 139074581) is (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](/N=C/c1cc(Cl)cc(Cl)c1O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
The InChIKey is CTHWMVXCEVDSRZ-ZKKVCNLWSA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-3-7(2)11(13(18)19)16-6-8-4-9(14)5-10(15)12(8)17/h4-7,11,17H,3H2,1-2H3,(H,18,19)/b16-6+/t7-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid?
(2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid has a molecular weight of 304.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid is sourced from PubChem (CID 139074581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).