(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate

C12H15N3O5 — CID 4060213

IUPAC(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
SMILESNC(=O)CCC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c13-10(5-6-11(14)16)12(17)20-7-8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2,(H2,14,16)
InChIKeyGREONXVWZTVIIG-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.23
Rot. Bonds7

About (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate

(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate (PubChem CID 4060213) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
PubChem CID4060213
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate
SMILESNC(=O)CCC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c13-10(5-6-11(14)16)12(17)20-7-8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2,(H2,14,16)
InChIKeyGREONXVWZTVIIG-UHFFFAOYSA-N
XLogP0.23
TPSA138.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 3-(diaminomethylideneamino)-2-sulfanylpropanoate
CID 88528730
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate (CID 4060213) is (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate is NC(=O)CCC(N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate?
The InChIKey is GREONXVWZTVIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-10(5-6-11(14)16)12(17)20-7-8-1-3-9(4-2-8)15(18)19/h1-4,10H,5-7,13H2,(H2,14,16).
What are the key properties of (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate?
(4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate has a molecular weight of 281.27 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 4060213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).