(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid

C12H14N2O7 — CID 107822565

IUPAC(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14N2O7/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyAHMASIVSNATALF-JTQLQIEISA-N
MW298.25 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid

(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid (PubChem CID 107822565) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
PubChem CID107822565
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14N2O7/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18)/t10-/m0/s1
InChIKeyAHMASIVSNATALF-JTQLQIEISA-N
XLogP-0.07
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
4-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 61243473
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62675493
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
N-(2,2-diphenylethyl)-2-(4-nitrophenoxy)acetamide
CID 41161668

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid (CID 107822565) is (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid is O=C(COc1ccc([N+](=O)[O-])cc1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The InChIKey is AHMASIVSNATALF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O7/c15-6-5-10(12(17)18)13-11(16)7-21-9-3-1-8(2-4-9)14(19)20/h1-4,10,15H,5-7H2,(H,13,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid has a molecular weight of 298.25 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 107822565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).