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

C13H18N2O6 — CID 102703592

IUPAC3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
SMILESCCCNC(COc1cc(OC)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N2O6/c1-3-6-14-10(13(16)17)8-21-12-7-9(20-2)4-5-11(12)15(18)19/h4-5,7,10,14H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyVUTHRKPRWWQKPB-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.43
Rot. Bonds9

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

3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid (PubChem CID 102703592) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
PubChem CID102703592
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid
SMILESCCCNC(COc1cc(OC)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H18N2O6/c1-3-6-14-10(13(16)17)8-21-12-7-9(20-2)4-5-11(12)15(18)19/h4-5,7,10,14H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyVUTHRKPRWWQKPB-UHFFFAOYSA-N
XLogP1.43
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

3-(4-methoxy-3-nitrophenoxy)-2-(propylamino)propanoic acid
CID 103202213
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-(5-methoxy-2-nitrophenoxy)butanehydrazide
CID 102703730
2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
CID 63034270
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid?
The IUPAC name of 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid (CID 102703592) is 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid?
The canonical SMILES for 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid is CCCNC(COc1cc(OC)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid?
The InChIKey is VUTHRKPRWWQKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-6-14-10(13(16)17)8-21-12-7-9(20-2)4-5-11(12)15(18)19/h4-5,7,10,14H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid?
3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-nitrophenoxy)-2-(propylamino)propanoic acid is sourced from PubChem (CID 102703592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).