2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid

C19H27N3O4 — CID 70620389

IUPAC2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
SMILESCCCCCCN1CCN(C(=O)NC(C(=O)O)c2ccccc2)C(=O)C1
InChIInChI=1S/C19H27N3O4/c1-2-3-4-8-11-21-12-13-22(16(23)14-21)19(26)20-17(18(24)25)15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3,(H,20,26)(H,24,25)
InChIKeyAUAFBRNRJDXHLK-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.25
Rot. Bonds8

About 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid

2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid (PubChem CID 70620389) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
PubChem CID70620389
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
SMILESCCCCCCN1CCN(C(=O)NC(C(=O)O)c2ccccc2)C(=O)C1
InChIInChI=1S/C19H27N3O4/c1-2-3-4-8-11-21-12-13-22(16(23)14-21)19(26)20-17(18(24)25)15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3,(H,20,26)(H,24,25)
InChIKeyAUAFBRNRJDXHLK-UHFFFAOYSA-N
XLogP2.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butyl-3-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid
CID 70619630
2-[(2-oxo-3-propanoylimidazolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 21453173
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
2-[[2-oxo-3-(piperidine-1-carbonyl)imidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453115
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
2-[[3-(4-methylphenyl)sulfonyl-2-oxoimidazolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 21453212
1-benzhydryl-4-octylpiperazine
CID 12006583
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
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
2-[(2-oxo-4H-imidazole-3-carbonyl)amino]-2-phenylacetic acid
CID 21444695

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid (CID 70620389) is 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid is CCCCCCN1CCN(C(=O)NC(C(=O)O)c2ccccc2)C(=O)C1.
What is the InChIKey of 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid?
The InChIKey is AUAFBRNRJDXHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-3-4-8-11-21-12-13-22(16(23)14-21)19(26)20-17(18(24)25)15-9-6-5-7-10-15/h5-7,9-10,17H,2-4,8,11-14H2,1H3,(H,20,26)(H,24,25).
What are the key properties of 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid?
2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid has a molecular weight of 361.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexyl-2-oxopiperazine-1-carbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 70620389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).