3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid

C16H24N2O3 — CID 115340042

IUPAC3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
SMILESCC(C)CC(CN)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-13(10-17)16(21)18-14-6-3-12(4-7-14)5-8-15(19)20/h3-4,6-7,11,13H,5,8-10,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyAEOMGTUXLKYFGL-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.26
Rot. Bonds8

About 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid

3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid (PubChem CID 115340042) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
PubChem CID115340042
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid
SMILESCC(C)CC(CN)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H24N2O3/c1-11(2)9-13(10-17)16(21)18-14-6-3-12(4-7-14)5-8-15(19)20/h3-4,6-7,11,13H,5,8-10,17H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyAEOMGTUXLKYFGL-UHFFFAOYSA-N
XLogP2.26
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
CID 115296437
2-(aminomethyl)-4-methyl-N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanamide
CID 86813981
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
2-(aminomethyl)-N-(6-bromonaphthalen-2-yl)-4-methylpentanamide
CID 81266386
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
3-[4-(2-phenylbutanoylamino)phenyl]propanoic acid
CID 119252366
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-[[(2R)-2-(2-fluorophenyl)propanoyl]amino]phenyl]propanoic acid
CID 97234530
3-amino-2-hydroxy-N-[4-(2-methylpropyl)phenyl]propanamide
CID 115180236

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid (CID 115340042) is 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid is CC(C)CC(CN)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid?
The InChIKey is AEOMGTUXLKYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)9-13(10-17)16(21)18-14-6-3-12(4-7-14)5-8-15(19)20/h3-4,6-7,11,13H,5,8-10,17H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid?
3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(aminomethyl)-4-methylpentanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).