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

C10H13N3O5 — CID 870531

IUPAC(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESN[C@@H](CO)C(=O)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C10H13N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-3,6,14-17H,4,11H2,(H,13,18)/t6-/m0/s1
InChIKeyZYTUVQILDHABLA-LURJTMIESA-N
MW255.23 g/mol
LogP-1.43
Rot. Bonds4

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

(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 870531) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID870531
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
SMILESN[C@@H](CO)C(=O)NN=Cc1ccc(O)c(O)c1O
InChIInChI=1S/C10H13N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-3,6,14-17H,4,11H2,(H,13,18)/t6-/m0/s1
InChIKeyZYTUVQILDHABLA-LURJTMIESA-N
XLogP-1.43
TPSA148.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2-amino-3-hydroxy-N-[(E)-(3-hydroxy-2,4-dimethoxyphenyl)methylideneamino]propanamide
CID 166986656
2-amino-3-hydroxy-N-[(4-oxo-1H-pyridin-3-yl)methylideneamino]propanamide
CID 170329040
2-amino-N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 177413584
1,2-bis[(2,3,4-trihydroxyphenyl)methylideneamino]guanidine
CID 137153596
(2S)-2-amino-3-hydroxy-N-(pyridin-3-ylmethylideneamino)propanamide
CID 172842868
N,N'-bis[(2,3-dihydroxyphenyl)methylideneamino]oxamide
CID 5041852
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
4-[[(2,3,4-trihydroxyphenyl)methylidenehydrazinylidene]methyl]benzene-1,2,3-triol
CID 171138438
4-[(tert-butylhydrazinylidene)methyl]benzene-1,2,3-triol
CID 2454893
2-(1H-benzimidazol-2-yl)-N-[(2,3,4-trihydroxyphenyl)methylideneamino]acetamide;hydrochloride
CID 141213994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide (CID 870531) is (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is N[C@@H](CO)C(=O)NN=Cc1ccc(O)c(O)c1O.
What is the InChIKey of (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is ZYTUVQILDHABLA-LURJTMIESA-N. The full InChI is InChI=1S/C10H13N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-3,6,14-17H,4,11H2,(H,13,18)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide?
(2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 255.23 g/mol, XLogP of -1.43, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-N-[(2,3,4-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 870531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).