2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid

C11H12N2O6 — CID 19706524

IUPAC2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)
InChIKeyMYWCKMXQJXDPQZ-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.43
Rot. Bonds5

About 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid

2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid (PubChem CID 19706524) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
PubChem CID19706524
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid
SMILESCC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17)
InChIKeyMYWCKMXQJXDPQZ-UHFFFAOYSA-N
XLogP0.43
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(bromoamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 174898119
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-(4-hydroxy-3-nitrophenyl)propanoic acid
CID 69143732
(2S)-5-[[(1S)-1-carboxy-2-(4-hydroxy-3-nitrophenyl)ethyl]amino]-2-[[(4S)-4-carboxy-4-[[4-(methylamino)benzoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 101270284
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoyl]amino]-3-phenylpropanamide
CID 176780162
2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid;phenol
CID 175513731
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
(2S)-2-acetamido-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 25158449
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153
N-[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 59760615
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid (CID 19706524) is 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid is CC(=O)NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
The InChIKey is MYWCKMXQJXDPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(14)12-8(11(16)17)4-7-2-3-10(15)9(5-7)13(18)19/h2-3,5,8,15H,4H2,1H3,(H,12,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid?
2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 19706524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).