2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid

C13H17N3O5 — CID 64581270

IUPAC2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNCCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-9(17)15-12(13(18)19)8-14-7-6-10-2-4-11(5-3-10)16(20)21/h2-5,12,14H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyQOMLMVWKUPFOGE-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.32
Rot. Bonds8

About 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid

2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid (PubChem CID 64581270) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
PubChem CID64581270
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid
SMILESCC(=O)NC(CNCCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H17N3O5/c1-9(17)15-12(13(18)19)8-14-7-6-10-2-4-11(5-3-10)16(20)21/h2-5,12,14H,6-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyQOMLMVWKUPFOGE-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
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

2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303
2-ethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61220229
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
2-acetamido-3-[(4-ethylphenyl)methylamino]propanoic acid
CID 106899650
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid (CID 64581270) is 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid is CC(=O)NC(CNCCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid?
The InChIKey is QOMLMVWKUPFOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-9(17)15-12(13(18)19)8-14-7-6-10-2-4-11(5-3-10)16(20)21/h2-5,12,14H,6-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid?
2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(4-nitrophenyl)ethylamino]propanoic acid is sourced from PubChem (CID 64581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).