2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid

C12H14N2O7 — CID 107832577

IUPAC2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NCCC(O)C(=O)O
InChIInChI=1S/C12H14N2O7/c15-10(12(17)18)4-5-13-11(16)7-21-9-3-1-2-8(6-9)14(19)20/h1-3,6,10,15H,4-5,7H2,(H,13,16)(H,17,18)
InChIKeyWTPQYZMZDPOVLB-UHFFFAOYSA-N
MW298.25 g/mol
LogP-0.07
Rot. Bonds8

About 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid

2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid (PubChem CID 107832577) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
PubChem CID107832577
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NCCC(O)C(=O)O
InChIInChI=1S/C12H14N2O7/c15-10(12(17)18)4-5-13-11(16)7-21-9-3-1-2-8(6-9)14(19)20/h1-3,6,10,15H,4-5,7H2,(H,13,16)(H,17,18)
InChIKeyWTPQYZMZDPOVLB-UHFFFAOYSA-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

(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 103767321
N-(2-hydroxy-4-methylpentyl)-2-(3-nitrophenoxy)acetamide
CID 103771368
2-chloro-N-[2-[[2-(3-nitrophenoxy)acetyl]amino]ethyl]benzamide
CID 55659202
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
N-[3-(cyclopropylmethoxy)propyl]-2-(3-nitrophenoxy)acetamide
CID 46408206
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-[[2-(3-nitrophenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452394
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 115735196
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 119525329

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid (CID 107832577) is 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid is O=C(COc1cccc([N+](=O)[O-])c1)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
The InChIKey is WTPQYZMZDPOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c15-10(12(17)18)4-5-13-11(16)7-21-9-3-1-2-8(6-9)14(19)20/h1-3,6,10,15H,4-5,7H2,(H,13,16)(H,17,18).
What are the key properties of 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid?
2-hydroxy-4-[[2-(3-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 2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 107832577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).