(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

C21H18N4O7-2 — CID 163181803

IUPAC(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESO=C(NN=Cc1cccc(Oc2ccc(N([O-])[O-])cc2N(O)O)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H18N4O7/c26-20(15-6-2-1-3-7-15)21(27)23-22-13-14-5-4-8-17(11-14)32-19-10-9-16(24(28)29)12-18(19)25(30)31/h1-13,20,26,30-31H,(H,23,27)/q-2/t20-/m0/s1
InChIKeyFZQOTHCDILHBAF-FQEVSTJZSA-N
MW438.40 g/mol
LogP3.05
Rot. Bonds8

About (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 163181803) has the molecular formula C21H18N4O7-2 and a molecular weight of 438.40 g/mol. Its IUPAC name is (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
PubChem CID163181803
Molecular FormulaC21H18N4O7-2
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
SMILESO=C(NN=Cc1cccc(Oc2ccc(N([O-])[O-])cc2N(O)O)c1)[C@@H](O)c1ccccc1
InChIInChI=1S/C21H18N4O7/c26-20(15-6-2-1-3-7-15)21(27)23-22-13-14-5-4-8-17(11-14)32-19-10-9-16(24(28)29)12-18(19)25(30)31/h1-13,20,26,30-31H,(H,23,27)/q-2/t20-/m0/s1
InChIKeyFZQOTHCDILHBAF-FQEVSTJZSA-N
XLogP3.05
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

(2S)-2-hydroxy-2-phenyl-N-[(Z)-(3-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 126349644
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
(2R)-N-[(3-bromophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 905815
[3-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 5444309
(2R)-N-[[4-(diethylamino)phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 828197
[2-benzoyloxy-4-[(E)-[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]phenyl] benzoate
CID 56688450
(2S)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 98531368
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 4618895
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 3449538
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
(2R)-2-hydroxy-N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 40516770
2-hydroxy-N-[(3-hydroxy-4-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3446242

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (CID 163181803) is (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is O=C(NN=Cc1cccc(Oc2ccc(N([O-])[O-])cc2N(O)O)c1)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?
The InChIKey is FZQOTHCDILHBAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18N4O7/c26-20(15-6-2-1-3-7-15)21(27)23-22-13-14-5-4-8-17(11-14)32-19-10-9-16(24(28)29)12-18(19)25(30)31/h1-13,20,26,30-31H,(H,23,27)/q-2/t20-/m0/s1.
What are the key properties of (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?
(2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 438.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-[2-(dihydroxyamino)-4-(dioxidoamino)phenoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 163181803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).