2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid

C17H18N4O7 — CID 155229423

IUPAC2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid
SMILESCC(O)C1C(=O)NC1(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H18N4O7/c1-8(22)12-15(24)19-17(12,2)11(14(23)13(20-18)16(25)26)7-9-3-5-10(6-4-9)21(27)28/h3-6,8,11-12,22H,7H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyGPRXIHHHRZSZKZ-UHFFFAOYSA-N
MW390.35 g/mol
LogP-0.04
Rot. Bonds8

About 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid

2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid (PubChem CID 155229423) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid.

Molecular Properties

Compound Name2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid
PubChem CID155229423
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC Name2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid
SMILESCC(O)C1C(=O)NC1(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(=[N+]=[N-])C(=O)O
InChIInChI=1S/C17H18N4O7/c1-8(22)12-15(24)19-17(12,2)11(14(23)13(20-18)16(25)26)7-9-3-5-10(6-4-9)21(27)28/h3-6,8,11-12,22H,7H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyGPRXIHHHRZSZKZ-UHFFFAOYSA-N
XLogP-0.04
TPSA183.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
3-methyl-4-(4-nitrophenyl)butanethioamide
CID 112717831
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
CID 171768155

Frequently Asked Questions

What is the IUPAC name of 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid?
The IUPAC name of 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid (CID 155229423) is 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid.
What is the SMILES notation for 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid?
The canonical SMILES for 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid is CC(O)C1C(=O)NC1(C)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)C(=[N+]=[N-])C(=O)O.
What is the InChIKey of 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid?
The InChIKey is GPRXIHHHRZSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7/c1-8(22)12-15(24)19-17(12,2)11(14(23)13(20-18)16(25)26)7-9-3-5-10(6-4-9)21(27)28/h3-6,8,11-12,22H,7H2,1-2H3,(H,19,24)(H,25,26).
What are the key properties of 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid?
2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid has a molecular weight of 390.35 g/mol, XLogP of -0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-4-[3-(1-hydroxyethyl)-2-methyl-4-oxoazetidin-2-yl]-5-(4-nitrophenyl)-3-oxopentanoic acid is sourced from PubChem (CID 155229423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).