2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid

C13H17N3O5 — CID 84747170

IUPAC2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
SMILESCC(=O)NCCCNC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(17)14-7-2-8-15-12(13(18)19)10-3-5-11(6-4-10)16(20)21/h3-6,12,15H,2,7-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyXXOAAJIWZFUPKX-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.84
Rot. Bonds8

About 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid

2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid (PubChem CID 84747170) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
PubChem CID84747170
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid
SMILESCC(=O)NCCCNC(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-9(17)14-7-2-8-15-12(13(18)19)10-3-5-11(6-4-10)16(20)21/h3-6,12,15H,2,7-8H2,1H3,(H,14,17)(H,18,19)
InChIKeyXXOAAJIWZFUPKX-UHFFFAOYSA-N
XLogP0.84
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
4-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]butanoic acid
CID 44592696
2-(cyclopropylamino)-2-(4-nitrophenyl)acetic acid
CID 84747103
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840
1-butyl-3-[(butylcarbamoylamino)-(4-nitrophenyl)methyl]urea
CID 20768387
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid (CID 84747170) is 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid is CC(=O)NCCCNC(C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid?
The InChIKey is XXOAAJIWZFUPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(17)14-7-2-8-15-12(13(18)19)10-3-5-11(6-4-10)16(20)21/h3-6,12,15H,2,7-8H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid?
2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid has a molecular weight of 295.30 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamidopropylamino)-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 84747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).