3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid

C15H22N2O4 — CID 63061615

IUPAC3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-15(2,3)16(11-9-14(18)19)10-8-12-6-4-5-7-13(12)17(20)21/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyQMMWRNKZTYSSHQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.71
Rot. Bonds7

About 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid

3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid (PubChem CID 63061615) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
PubChem CID63061615
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-15(2,3)16(11-9-14(18)19)10-8-12-6-4-5-7-13(12)17(20)21/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyQMMWRNKZTYSSHQ-UHFFFAOYSA-N
XLogP2.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.71
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'}

Analyze 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic 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-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
CID 79264890
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
3-(N-ethyl-2-nitroanilino)propanoic acid
CID 61010889
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
2-[(2-amino-2-oxoethyl)-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 107440708
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
2,3-dimethyl-2-[2-(2-nitrophenyl)ethyl]butanoic acid
CID 83147925

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid (CID 63061615) is 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid?
The InChIKey is QMMWRNKZTYSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)16(11-9-14(18)19)10-8-12-6-4-5-7-13(12)17(20)21/h4-7H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 63061615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).