2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid

C13H16N2O6 — CID 102703444

IUPAC2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCC(NC2CC2)C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-20-9-4-5-11(15(18)19)12(6-9)21-7-10(13(16)17)14-8-2-3-8/h4-6,8,10,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyIZBBPTDKYXJSGM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.19
Rot. Bonds8

About 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid

2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid (PubChem CID 102703444) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
PubChem CID102703444
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCC(NC2CC2)C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-20-9-4-5-11(15(18)19)12(6-9)21-7-10(13(16)17)14-8-2-3-8/h4-6,8,10,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyIZBBPTDKYXJSGM-UHFFFAOYSA-N
XLogP1.19
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.19
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

3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
CID 102703592
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(cyclopropylamino)propanoic acid
CID 103484038
2-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103202199
2-(cyclopropylamino)-4-(5-fluoro-2-nitrophenoxy)butanoic acid
CID 63040724
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
2-(cyclopropylamino)-3-(2-methoxy-4-nitrophenoxy)propanamide
CID 62109287
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
cis-(1R,3S)-3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677851

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid (CID 102703444) is 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid is COc1ccc([N+](=O)[O-])c(OCC(NC2CC2)C(=O)O)c1.
What is the InChIKey of 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid?
The InChIKey is IZBBPTDKYXJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-9-4-5-11(15(18)19)12(6-9)21-7-10(13(16)17)14-8-2-3-8/h4-6,8,10,14H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid?
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid is sourced from PubChem (CID 102703444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).