2-amino-3-(5-cyano-2-methylanilino)propanoic acid

C11H13N3O2 — CID 103248485

IUPAC2-amino-3-(5-cyano-2-methylanilino)propanoic acid
SMILESCc1ccc(C#N)cc1NCC(N)C(=O)O
InChIInChI=1S/C11H13N3O2/c1-7-2-3-8(5-12)4-10(7)14-6-9(13)11(15)16/h2-4,9,14H,6,13H2,1H3,(H,15,16)
InChIKeyRGJHNRGKMLEWFS-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-3-(5-cyano-2-methylanilino)propanoic acid

2-amino-3-(5-cyano-2-methylanilino)propanoic acid (PubChem CID 103248485) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-amino-3-(5-cyano-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-cyano-2-methylanilino)propanoic acid
PubChem CID103248485
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-amino-3-(5-cyano-2-methylanilino)propanoic acid
SMILESCc1ccc(C#N)cc1NCC(N)C(=O)O
InChIInChI=1S/C11H13N3O2/c1-7-2-3-8(5-12)4-10(7)14-6-9(13)11(15)16/h2-4,9,14H,6,13H2,1H3,(H,15,16)
InChIKeyRGJHNRGKMLEWFS-UHFFFAOYSA-N
XLogP0.69
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
CID 64582875
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
CID 143974855
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-4-methylsulfanylbutanamide
CID 62103015
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-cyano-2-methylanilino)propanoic acid?
The IUPAC name of 2-amino-3-(5-cyano-2-methylanilino)propanoic acid (CID 103248485) is 2-amino-3-(5-cyano-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-cyano-2-methylanilino)propanoic acid?
The canonical SMILES for 2-amino-3-(5-cyano-2-methylanilino)propanoic acid is Cc1ccc(C#N)cc1NCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(5-cyano-2-methylanilino)propanoic acid?
The InChIKey is RGJHNRGKMLEWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-2-3-8(5-12)4-10(7)14-6-9(13)11(15)16/h2-4,9,14H,6,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(5-cyano-2-methylanilino)propanoic acid?
2-amino-3-(5-cyano-2-methylanilino)propanoic acid has a molecular weight of 219.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-cyano-2-methylanilino)propanoic acid is sourced from PubChem (CID 103248485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).