2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid

C14H20N2O3 — CID 80552081

IUPAC2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid
SMILESCC(C(=O)N(C)C(C)C(=O)O)C(N)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(12(15)11-7-5-4-6-8-11)13(17)16(3)10(2)14(18)19/h4-10,12H,15H2,1-3H3,(H,18,19)
InChIKeyBRLPWYGPGCUPCJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.25
Rot. Bonds5

About 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid

2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid (PubChem CID 80552081) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid
PubChem CID80552081
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid
SMILESCC(C(=O)N(C)C(C)C(=O)O)C(N)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-9(12(15)11-7-5-4-6-8-11)13(17)16(3)10(2)14(18)19/h4-10,12H,15H2,1-3H3,(H,18,19)
InChIKeyBRLPWYGPGCUPCJ-UHFFFAOYSA-N
XLogP1.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
CID 120686581
3-amino-N,2-dimethyl-N-[1-(4-methylphenyl)ethyl]-3-phenylpropanamide
CID 119717391
3-amino-N-[1-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-phenylpropanamide;hydrochloride
CID 119710675
3-amino-N,2-dimethyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 119689419
3-amino-2-methyl-N,N-bis(2-methylpropyl)-3-phenylpropanamide;hydrochloride
CID 119669067
3-amino-N-(4-hydroxyphenyl)-N,2-dimethyl-3-phenylpropanamide
CID 107734254
3-amino-N-[1-(2,5-difluorophenyl)ethyl]-N,2-dimethyl-3-phenylpropanamide
CID 119717498
2-[[2-(diethylamino)-2-phenylacetyl]-methylamino]propanoic acid
CID 119359290
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
3-amino-N,2-dimethyl-3-phenyl-N-pyrrolidin-3-ylpropanamide
CID 122080526
3-amino-N-(5-hydroxypentyl)-N,2-dimethyl-3-phenylpropanamide
CID 107199250
3-amino-N-(cyclopropylmethyl)-N,2-dimethyl-3-phenylpropanamide;hydrochloride
CID 119737873

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid (CID 80552081) is 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid is CC(C(=O)N(C)C(C)C(=O)O)C(N)c1ccccc1.
What is the InChIKey of 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid?
The InChIKey is BRLPWYGPGCUPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(12(15)11-7-5-4-6-8-11)13(17)16(3)10(2)14(18)19/h4-10,12H,15H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid?
2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid is sourced from PubChem (CID 80552081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).