3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid

C12H16N2O4 — CID 124545248

IUPAC3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(13(2)7-6-12(15)16)10-4-3-5-11(8-10)14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyQUNSUWXVFZIXCM-VIFPVBQESA-N
MW252.27 g/mol
LogP2.06
Rot. Bonds6

About 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid

3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid (PubChem CID 124545248) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
PubChem CID124545248
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
SMILESC[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)O
InChIInChI=1S/C12H16N2O4/c1-9(13(2)7-6-12(15)16)10-4-3-5-11(8-10)14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyQUNSUWXVFZIXCM-VIFPVBQESA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
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

N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 24568213
3-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 55482234
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid (CID 124545248) is 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid is C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid?
The InChIKey is QUNSUWXVFZIXCM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(13(2)7-6-12(15)16)10-4-3-5-11(8-10)14(17)18/h3-5,8-9H,6-7H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid?
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid has a molecular weight of 252.27 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 3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 124545248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).