(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate

C14H15N3O6 — CID 66628889

IUPAC(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate
SMILESC=CC(=O)N(C)CC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O6/c1-3-13(19)16(2)9-12(18)15-8-14(20)23-11-6-4-10(5-7-11)17(21)22/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKeyOHYFYQSXZOQBAS-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.26
Rot. Bonds7

About (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate

(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate (PubChem CID 66628889) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate
PubChem CID66628889
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate
SMILESC=CC(=O)N(C)CC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O6/c1-3-13(19)16(2)9-12(18)15-8-14(20)23-11-6-4-10(5-7-11)17(21)22/h3-7H,1,8-9H2,2H3,(H,15,18)
InChIKeyOHYFYQSXZOQBAS-UHFFFAOYSA-N
XLogP0.26
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
CID 177225488
CID 174317395
CID 174317395
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 9457877
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
methyl (3S)-3-[(2-aminoacetyl)amino]-4-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-4-oxobutanoate;hydrobromide
CID 131872761
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) N-methoxycarbonyl-N-methylcarbamate
CID 12982513

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate?
The IUPAC name of (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate (CID 66628889) is (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate is C=CC(=O)N(C)CC(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate?
The InChIKey is OHYFYQSXZOQBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-3-13(19)16(2)9-12(18)15-8-14(20)23-11-6-4-10(5-7-11)17(21)22/h3-7H,1,8-9H2,2H3,(H,15,18).
What are the key properties of (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate?
(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate has a molecular weight of 321.29 g/mol, XLogP of 0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 66628889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).