(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid

C20H18N4O5 — CID 54235959

IUPAC(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(O)[C@H](NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C20H18N4O5/c25-17-18(26)24(21-13-14-7-3-1-4-8-14)12-11-23(17)20(29)22-16(19(27)28)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,29)(H,27,28)/t16-/m1/s1
InChIKeyQMOUTKHGDMSHOX-MRXNPFEDSA-N
MW394.39 g/mol
LogP1.23
Rot. Bonds5

About (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid

(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid (PubChem CID 54235959) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid
PubChem CID54235959
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(O)[C@H](NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1
InChIInChI=1S/C20H18N4O5/c25-17-18(26)24(21-13-14-7-3-1-4-8-14)12-11-23(17)20(29)22-16(19(27)28)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,29)(H,27,28)/t16-/m1/s1
InChIKeyQMOUTKHGDMSHOX-MRXNPFEDSA-N
XLogP1.23
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 57131346
2-[(2-oxo-3-propanoylimidazolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 21453173
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
2-[(2-oxo-4H-imidazole-3-carbonyl)amino]-2-phenylacetic acid
CID 21444695
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
(7S)-3-(acetyloxymethyl)-7-[[2-[[4-[(E)-benzylideneamino]-2,3-dioxopiperazine-1-carbonyl]amino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737874
2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
CID 70620389
2-[[3-(4-methylphenyl)sulfonyl-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453212
2-(1,4-oxazepane-4-carbonylamino)-2-phenylacetic acid
CID 62968862
N-(2-amino-2-oxo-1-phenylethyl)-2-oxoimidazolidine-1-carboxamide
CID 20540544

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid (CID 54235959) is (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid is O=C(O)[C@H](NC(=O)N1CCN(N=Cc2ccccc2)C(=O)C1=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is QMOUTKHGDMSHOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-17-18(26)24(21-13-14-7-3-1-4-8-14)12-11-23(17)20(29)22-16(19(27)28)15-9-5-2-6-10-15/h1-10,13,16H,11-12H2,(H,22,29)(H,27,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid?
(2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 394.39 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(benzylideneamino)-2,3-dioxopiperazine-1-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 54235959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).