3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid

C13H18N2O6 — CID 62110632

IUPAC3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(NC(C)C)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-8(2)14-10(13(16)17)7-21-11-5-4-9(15(18)19)6-12(11)20-3/h4-6,8,10,14H,7H2,1-3H3,(H,16,17)
InChIKeyVCZUJCARTWAARQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.43
Rot. Bonds8

About 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid

3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 62110632) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
PubChem CID62110632
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(NC(C)C)C(=O)O
InChIInChI=1S/C13H18N2O6/c1-8(2)14-10(13(16)17)7-21-11-5-4-9(15(18)19)6-12(11)20-3/h4-6,8,10,14H,7H2,1-3H3,(H,16,17)
InChIKeyVCZUJCARTWAARQ-UHFFFAOYSA-N
XLogP1.43
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

methyl 3-(2-chloro-5-nitrophenoxy)-2-(propan-2-ylamino)propanoate
CID 63991592
2-(cyclopropylamino)-3-(2-methoxy-4-nitrophenoxy)propanamide
CID 62109287
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 80751071
3-(2-chloro-5-nitrophenoxy)-2-(ethylamino)propanoic acid
CID 63992973
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
4-hydroxy-2-[(2-methoxy-5-nitrobenzoyl)amino]butanoic acid
CID 61242378
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
4-(2-methoxy-4-methylphenoxy)-2-(propan-2-ylamino)butanoic acid
CID 63039728

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid (CID 62110632) is 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid is COc1cc([N+](=O)[O-])ccc1OCC(NC(C)C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is VCZUJCARTWAARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(2)14-10(13(16)17)7-21-11-5-4-9(15(18)19)6-12(11)20-3/h4-6,8,10,14H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid?
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 62110632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).