3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid

C14H21N3O4 — CID 62992810

IUPAC3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCOc1cc(CNC(=O)N(CCC(=O)O)C(C)C)ccn1
InChIInChI=1S/C14H21N3O4/c1-10(2)17(7-5-13(18)19)14(20)16-9-11-4-6-15-12(8-11)21-3/h4,6,8,10H,5,7,9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyJURXQLQRUFSIFH-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.48
Rot. Bonds7

About 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid

3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 62992810) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
PubChem CID62992810
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
SMILESCOc1cc(CNC(=O)N(CCC(=O)O)C(C)C)ccn1
InChIInChI=1S/C14H21N3O4/c1-10(2)17(7-5-13(18)19)14(20)16-9-11-4-6-15-12(8-11)21-3/h4,6,8,10H,5,7,9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyJURXQLQRUFSIFH-UHFFFAOYSA-N
XLogP1.48
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62994020
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
2-[(2-methoxy-4-pyridinyl)methylamino]-N-propan-2-ylacetamide
CID 62990968
5-amino-N-[(2-methoxy-4-pyridinyl)methyl]-4-methylpentanamide
CID 82012306
2-[(2-methoxy-4-pyridinyl)methylsulfamoyl]propanoic acid
CID 55141905
N-[(2-methoxy-4-pyridinyl)methyl]-3-phenylpropanamide
CID 18167302
(E)-4-[(2-methoxy-4-pyridinyl)methylamino]-4-oxobut-2-enoic acid
CID 55141133
4-amino-N-[(2-methoxy-4-pyridinyl)methyl]-3-methylbutanamide
CID 81080753
N-[(2-methoxy-4-pyridinyl)methyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 172903796
(2R)-2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78919876
3-[(6-methoxypyridazine-3-carbonyl)-propan-2-ylamino]propanoic acid
CID 119207394

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid (CID 62992810) is 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid is COc1cc(CNC(=O)N(CCC(=O)O)C(C)C)ccn1.
What is the InChIKey of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is JURXQLQRUFSIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(2)17(7-5-13(18)19)14(20)16-9-11-4-6-15-12(8-11)21-3/h4,6,8,10H,5,7,9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 62992810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).