2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate

C17H16N3O7- — CID 155721359

IUPAC2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate
SMILESNCCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1[O-]
InChIInChI=1S/C17H17N3O7/c18-8-7-16(22)19-14-9-11(1-6-15(14)21)10-26-17(23)27-13-4-2-12(3-5-13)20(24)25/h1-6,9,21H,7-8,10,18H2,(H,19,22)/p-1
InChIKeyAJPDQJFILMWKBQ-UHFFFAOYSA-M
MW374.33 g/mol
LogP1.67
Rot. Bonds7

About 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate

2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate (PubChem CID 155721359) has the molecular formula C17H16N3O7- and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate
PubChem CID155721359
Molecular FormulaC17H16N3O7-
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Name2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate
SMILESNCCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1[O-]
InChIInChI=1S/C17H17N3O7/c18-8-7-16(22)19-14-9-11(1-6-15(14)21)10-26-17(23)27-13-4-2-12(3-5-13)20(24)25/h1-6,9,21H,7-8,10,18H2,(H,19,22)/p-1
InChIKeyAJPDQJFILMWKBQ-UHFFFAOYSA-M
XLogP1.67
TPSA156.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 51.67
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
3-amino-N-(2-hydroxy-5-nitrophenyl)propanamide
CID 107744574
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
[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
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate?
The IUPAC name of 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate (CID 155721359) is 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate.
What is the SMILES notation for 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate?
The canonical SMILES for 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate is NCCC(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1[O-].
What is the InChIKey of 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate?
The InChIKey is AJPDQJFILMWKBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17N3O7/c18-8-7-16(22)19-14-9-11(1-6-15(14)21)10-26-17(23)27-13-4-2-12(3-5-13)20(24)25/h1-6,9,21H,7-8,10,18H2,(H,19,22)/p-1.
What are the key properties of 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate?
2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate has a molecular weight of 374.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-4-[(4-nitrophenoxy)carbonyloxymethyl]phenolate is sourced from PubChem (CID 155721359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).