(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid

C11H14N2O4 — CID 83194932

IUPAC(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
SMILESCc1c(CN[C@H](C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-9(6-12-8(2)11(14)15)4-3-5-10(7)13(16)17/h3-5,8,12H,6H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyDHUZWRKQBGFZRG-MRVPVSSYSA-N
MW238.24 g/mol
LogP1.47
Rot. Bonds5

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

(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid (PubChem CID 83194932) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
PubChem CID83194932
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
SMILESCc1c(CN[C@H](C)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-7-9(6-12-8(2)11(14)15)4-3-5-10(7)13(16)17/h3-5,8,12H,6H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyDHUZWRKQBGFZRG-MRVPVSSYSA-N
XLogP1.47
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
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

N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
(1R)-1-(2-bromophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81379184

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid (CID 83194932) is (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid is Cc1c(CN[C@H](C)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid?
The InChIKey is DHUZWRKQBGFZRG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-7-9(6-12-8(2)11(14)15)4-3-5-10(7)13(16)17/h3-5,8,12H,6H2,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid?
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid is sourced from PubChem (CID 83194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).