2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid

C12H16N2O4 — CID 84747295

IUPAC2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
SMILESCC(C)CNC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(2)7-13-11(12(15)16)9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyMKHVZHUQNWQOOF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.97
Rot. Bonds6

About 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid

2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid (PubChem CID 84747295) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
PubChem CID84747295
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid
SMILESCC(C)CNC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(2)7-13-11(12(15)16)9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16)
InChIKeyMKHVZHUQNWQOOF-UHFFFAOYSA-N
XLogP1.97
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.97
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'}

Analyze 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297
2-(3-nitrophenyl)-2-(pyridin-3-ylmethylamino)acetic acid
CID 84747317
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid?
The IUPAC name of 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid (CID 84747295) is 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid?
The canonical SMILES for 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid is CC(C)CNC(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid?
The InChIKey is MKHVZHUQNWQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)7-13-11(12(15)16)9-4-3-5-10(6-9)14(17)18/h3-6,8,11,13H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid?
2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid has a molecular weight of 252.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-(3-nitrophenyl)acetic acid is sourced from PubChem (CID 84747295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).