2-amino-3-[4-(cyanomethyl)anilino]propanoic acid

C11H13N3O2 — CID 103248146

IUPAC2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
SMILESN#CCc1ccc(NCC(N)C(=O)O)cc1
InChIInChI=1S/C11H13N3O2/c12-6-5-8-1-3-9(4-2-8)14-7-10(13)11(15)16/h1-4,10,14H,5,7,13H2,(H,15,16)
InChIKeyPIFRXTGFZARIOG-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.58
Rot. Bonds5

About 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid

2-amino-3-[4-(cyanomethyl)anilino]propanoic acid (PubChem CID 103248146) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
PubChem CID103248146
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-amino-3-[4-(cyanomethyl)anilino]propanoic acid
SMILESN#CCc1ccc(NCC(N)C(=O)O)cc1
InChIInChI=1S/C11H13N3O2/c12-6-5-8-1-3-9(4-2-8)14-7-10(13)11(15)16/h1-4,10,14H,5,7,13H2,(H,15,16)
InChIKeyPIFRXTGFZARIOG-UHFFFAOYSA-N
XLogP0.58
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(4-propan-2-ylanilino)propanoic acid
CID 103233337
3-[4-(cyanomethyl)anilino]propanoic acid
CID 62301351
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
CID 79024375
4-[[4-(cyanomethyl)anilino]methyl]benzoic acid
CID 62301512
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
5-[4-(cyanomethyl)anilino]pentanoic acid
CID 103248140
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 62302036
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-amino-3-(3,4-dimethylanilino)propanoic acid
CID 103234153
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
3-amino-N-[4-(cyanomethyl)phenyl]-3-phenylpropanamide
CID 43709065
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid?
The IUPAC name of 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid (CID 103248146) is 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid is N#CCc1ccc(NCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid?
The InChIKey is PIFRXTGFZARIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-6-5-8-1-3-9(4-2-8)14-7-10(13)11(15)16/h1-4,10,14H,5,7,13H2,(H,15,16).
What are the key properties of 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid?
2-amino-3-[4-(cyanomethyl)anilino]propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(cyanomethyl)anilino]propanoic acid is sourced from PubChem (CID 103248146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).