[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C17H17N3O6 — CID 143845133

IUPAC[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O6/c1-18-10-16(21)19-13-4-2-12(3-5-13)11-25-17(22)26-15-8-6-14(7-9-15)20(23)24/h2-9,18H,10-11H2,1H3,(H,19,21)
InChIKeyMUNKSKCKDLBVDL-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.47
Rot. Bonds7

About [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 143845133) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID143845133
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O6/c1-18-10-16(21)19-13-4-2-12(3-5-13)11-25-17(22)26-15-8-6-14(7-9-15)20(23)24/h2-9,18H,10-11H2,1H3,(H,19,21)
InChIKeyMUNKSKCKDLBVDL-UHFFFAOYSA-N
XLogP2.47
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate 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

[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-5-oxopentanoic acid
CID 135331901
[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 158514363
[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 143845133) is [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CNCC(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is MUNKSKCKDLBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-18-10-16(21)19-13-4-2-12(3-5-13)11-25-17(22)26-15-8-6-14(7-9-15)20(23)24/h2-9,18H,10-11H2,1H3,(H,19,21).
What are the key properties of [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 359.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 143845133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).