2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid

C13H18N2O4 — CID 55007748

IUPAC2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
SMILESCc1c(CN(C)CC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(13(16)17)7-14(3)8-11-5-4-6-12(10(11)2)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyKWACKDURGARLCY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.06
Rot. Bonds6

About 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid

2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 55007748) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
PubChem CID55007748
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
SMILESCc1c(CN(C)CC(C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(13(16)17)7-14(3)8-11-5-4-6-12(10(11)2)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17)
InChIKeyKWACKDURGARLCY-UHFFFAOYSA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-N,4-dimethyl-1-N-[(2-methyl-3-nitrophenyl)methyl]pentane-1,3-diamine
CID 81491325
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
CID 60501292
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid (CID 55007748) is 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid is Cc1c(CN(C)CC(C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is KWACKDURGARLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(13(16)17)7-14(3)8-11-5-4-6-12(10(11)2)15(18)19/h4-6,9H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid?
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 55007748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).