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

C13H15N3O3 — CID 64582875

IUPAC2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
SMILESCC(=O)NC(CNc1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-8-3-4-10(6-14)5-11(8)15-7-12(13(18)19)16-9(2)17/h3-5,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOQUJTDDAPQONSG-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.87
Rot. Bonds5

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

2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid (PubChem CID 64582875) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
PubChem CID64582875
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid
SMILESCC(=O)NC(CNc1cc(C#N)ccc1C)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-8-3-4-10(6-14)5-11(8)15-7-12(13(18)19)16-9(2)17/h3-5,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOQUJTDDAPQONSG-UHFFFAOYSA-N
XLogP0.87
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
2-acetamido-3-(3,4-dicyanoanilino)propanoic acid
CID 107789426
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
(2S)-3-[(5-cyano-2-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107839593
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
3-(4-chlorophenyl)-5-(5-cyano-2-methylanilino)pentanoic acid
CID 143974855

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid?
The IUPAC name of 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid (CID 64582875) is 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid is CC(=O)NC(CNc1cc(C#N)ccc1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid?
The InChIKey is OQUJTDDAPQONSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-3-4-10(6-14)5-11(8)15-7-12(13(18)19)16-9(2)17/h3-5,12,15H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid?
2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(5-cyano-2-methylanilino)propanoic acid is sourced from PubChem (CID 64582875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).