[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate

C25H23N3O7S — CID 2968573

IUPAC[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H23N3O7S/c1-34-20-8-4-18(5-9-20)25(31)27-14-23(29)26-15-24(30)35-16-17-2-10-21(11-3-17)36-22-12-6-19(7-13-22)28(32)33/h2-13H,14-16H2,1H3,(H,26,29)(H,27,31)
InChIKeyXNKHURDUGNFFTC-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.34
Rot. Bonds11

About [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate

[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate (PubChem CID 2968573) has the molecular formula C25H23N3O7S and a molecular weight of 509.54 g/mol. Its IUPAC name is [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Name[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
PubChem CID2968573
Molecular FormulaC25H23N3O7S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC Name[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C25H23N3O7S/c1-34-20-8-4-18(5-9-20)25(31)27-14-23(29)26-15-24(30)35-16-17-2-10-21(11-3-17)36-22-12-6-19(7-13-22)28(32)33/h2-13H,14-16H2,1H3,(H,26,29)(H,27,31)
InChIKeyXNKHURDUGNFFTC-UHFFFAOYSA-N
XLogP3.34
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988
(4-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 16578596
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 35779425
(3-nitrophenyl)methyl 2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]acetate
CID 5161518
[4-(2-cyanophenyl)phenyl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 31117812
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
(4-methylsulfanylphenyl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884966

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate?
The IUPAC name of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate (CID 2968573) is [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate?
The canonical SMILES for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate is COc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate?
The InChIKey is XNKHURDUGNFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7S/c1-34-20-8-4-18(5-9-20)25(31)27-14-23(29)26-15-24(30)35-16-17-2-10-21(11-3-17)36-22-12-6-19(7-13-22)28(32)33/h2-13H,14-16H2,1H3,(H,26,29)(H,27,31).
What are the key properties of [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate?
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate has a molecular weight of 509.54 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)sulfanylphenyl]methyl 2-[[2-[(4-methoxybenzoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 2968573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).