(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid

C15H18N2O5 — CID 136861684

IUPAC(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid
SMILESCc1cc(/C=N/[C@@H](C)C(=O)O)c(O)c(/C=N/[C@@H](C)C(=O)O)c1
InChIInChI=1S/C15H18N2O5/c1-8-4-11(6-16-9(2)14(19)20)13(18)12(5-8)7-17-10(3)15(21)22/h4-7,9-10,18H,1-3H3,(H,19,20)(H,21,22)/b16-6+,17-7+/t9-,10-/m0/s1
InChIKeyCUAXIAHELNWJPA-LPLNELNKSA-N
MW306.32 g/mol
LogP1.48
Rot. Bonds6

About (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid

(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid (PubChem CID 136861684) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid
PubChem CID136861684
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid
SMILESCc1cc(/C=N/[C@@H](C)C(=O)O)c(O)c(/C=N/[C@@H](C)C(=O)O)c1
InChIInChI=1S/C15H18N2O5/c1-8-4-11(6-16-9(2)14(19)20)13(18)12(5-8)7-17-10(3)15(21)22/h4-7,9-10,18H,1-3H3,(H,19,20)(H,21,22)/b16-6+,17-7+/t9-,10-/m0/s1
InChIKeyCUAXIAHELNWJPA-LPLNELNKSA-N
XLogP1.48
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
(2S)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136916103
N-[[3-[(E)-(acetylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]acetamide
CID 135601217
2,6-bis[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4-methylphenol
CID 136883517
2-[(2-aminophenyl)methylideneamino]propanoic acid
CID 170755961
2-hydroxy-3-(hydroxyiminomethyl)-5-methylbenzaldehyde
CID 137203329
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
2-hydroxy-5-methyl-3-(phenyliminomethyl)benzaldehyde
CID 136741770
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-hydroxy-5-methylbenzaldehyde
CID 136669412
2-[(3,4-dichlorophenyl)methylideneamino]propanoic acid
CID 22236669
2-ethyl-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)iminomethyl]-4-methylphenol
CID 137060299
(2S)-2-(ethylideneamino)propanoic acid
CID 45086561

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid (CID 136861684) is (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid is Cc1cc(/C=N/[C@@H](C)C(=O)O)c(O)c(/C=N/[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid?
The InChIKey is CUAXIAHELNWJPA-LPLNELNKSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-8-4-11(6-16-9(2)14(19)20)13(18)12(5-8)7-17-10(3)15(21)22/h4-7,9-10,18H,1-3H3,(H,19,20)(H,21,22)/b16-6+,17-7+/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid?
(2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[(1S)-1-carboxyethyl]iminomethyl]-2-hydroxy-5-methylphenyl]methylideneamino]propanoic acid is sourced from PubChem (CID 136861684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).