(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide

C12H17N3O5 — CID 166986656

IUPAC(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)[C@@H](N)CO)c(OC)c1O
InChIInChI=1S/C12H17N3O5/c1-19-9-4-3-7(11(20-2)10(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+/t8-/m0/s1
InChIKeyWSDUZGMCSRBAAB-SKUMYXODSA-N
MW283.28 g/mol
LogP-0.82
Rot. Bonds6

About (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide

(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide (PubChem CID 166986656) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide
PubChem CID166986656
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)[C@@H](N)CO)c(OC)c1O
InChIInChI=1S/C12H17N3O5/c1-19-9-4-3-7(11(20-2)10(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+/t8-/m0/s1
InChIKeyWSDUZGMCSRBAAB-SKUMYXODSA-N
XLogP-0.82
TPSA126.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxy-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]propanamide
CID 166986771
(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 870531
2-amino-3-hydroxy-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 136987961
2-amino-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-hydroxypropanamide
CID 137255353
3-methyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]butanamide
CID 6008336
2-amino-3-hydroxy-N-[(4-oxo-1H-pyridin-3-yl)methylideneamino]propanamide
CID 170329040
1-hydroxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 3617184
2-amino-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 164718436
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(2,3,4-trimethoxyphenyl)methylideneamino]nonanamide
CID 4181503
2-methylpropyl (E)-3-(3-hydroxy-2,4-dimethoxyphenyl)prop-2-enoate
CID 23124921
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide (CID 166986656) is (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N/NC(=O)[C@@H](N)CO)c(OC)c1O.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide?
The InChIKey is WSDUZGMCSRBAAB-SKUMYXODSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-19-9-4-3-7(11(20-2)10(9)17)5-14-15-12(18)8(13)6-16/h3-5,8,16-17H,6,13H2,1-2H3,(H,15,18)/b14-5+/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide?
(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide has a molecular weight of 283.28 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 166986656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).