3-[(3-carbamoylphenyl)methylamino]propanoic acid

C11H14N2O3 — CID 43466251

IUPAC3-[(3-carbamoylphenyl)methylamino]propanoic acid
SMILESNC(=O)c1cccc(CNCCC(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-11(16)9-3-1-2-8(6-9)7-13-5-4-10(14)15/h1-3,6,13H,4-5,7H2,(H2,12,16)(H,14,15)
InChIKeyMHNLORXVZPIRJZ-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.35
Rot. Bonds6

About 3-[(3-carbamoylphenyl)methylamino]propanoic acid

3-[(3-carbamoylphenyl)methylamino]propanoic acid (PubChem CID 43466251) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-[(3-carbamoylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoylphenyl)methylamino]propanoic acid
PubChem CID43466251
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-[(3-carbamoylphenyl)methylamino]propanoic acid
SMILESNC(=O)c1cccc(CNCCC(=O)O)c1
InChIInChI=1S/C11H14N2O3/c12-11(16)9-3-1-2-8(6-9)7-13-5-4-10(14)15/h1-3,6,13H,4-5,7H2,(H2,12,16)(H,14,15)
InChIKeyMHNLORXVZPIRJZ-UHFFFAOYSA-N
XLogP0.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 107444865
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3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]benzamide
CID 55139292
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655
3-[[2-(1H-imidazol-5-yl)ethylamino]methyl]benzamide
CID 65232486
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]benzamide
CID 114153512

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoylphenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(3-carbamoylphenyl)methylamino]propanoic acid (CID 43466251) is 3-[(3-carbamoylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-carbamoylphenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(3-carbamoylphenyl)methylamino]propanoic acid is NC(=O)c1cccc(CNCCC(=O)O)c1.
What is the InChIKey of 3-[(3-carbamoylphenyl)methylamino]propanoic acid?
The InChIKey is MHNLORXVZPIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-11(16)9-3-1-2-8(6-9)7-13-5-4-10(14)15/h1-3,6,13H,4-5,7H2,(H2,12,16)(H,14,15).
What are the key properties of 3-[(3-carbamoylphenyl)methylamino]propanoic acid?
3-[(3-carbamoylphenyl)methylamino]propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 43466251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).