(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate

C18H16BrN3O6 — CID 5161518

IUPAC(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O6/c19-14-6-4-13(5-7-14)18(25)21-9-16(23)20-10-17(24)28-11-12-2-1-3-15(8-12)22(26)27/h1-8H,9-11H2,(H,20,23)(H,21,25)
InChIKeyVXDMNWVSPXOQPK-UHFFFAOYSA-N
MW450.25 g/mol
LogP1.95
Rot. Bonds8

About (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate

(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate (PubChem CID 5161518) has the molecular formula C18H16BrN3O6 and a molecular weight of 450.25 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
PubChem CID5161518
Molecular FormulaC18H16BrN3O6
Molecular Weight450.25 g/mol
Exact Mass449.02
IUPAC Name(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN3O6/c19-14-6-4-13(5-7-14)18(25)21-9-16(23)20-10-17(24)28-11-12-2-1-3-15(8-12)22(26)27/h1-8H,9-11H2,(H,20,23)(H,21,25)
InChIKeyVXDMNWVSPXOQPK-UHFFFAOYSA-N
XLogP1.95
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.25
LogP ≤ 51.95
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'}

Analyze (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
(3-fluorophenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2221739
[3-(4-nitrophenoxy)phenyl]methyl 2-[[2-[(2-phenylacetyl)amino]acetyl]amino]acetate
CID 3928955
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
CID 2968573
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate (CID 5161518) is (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate is O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate?
The InChIKey is VXDMNWVSPXOQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O6/c19-14-6-4-13(5-7-14)18(25)21-9-16(23)20-10-17(24)28-11-12-2-1-3-15(8-12)22(26)27/h1-8H,9-11H2,(H,20,23)(H,21,25).
What are the key properties of (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate?
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate has a molecular weight of 450.25 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 5161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).