3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid

C15H22N2O3 — CID 107273592

IUPAC3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-5-4-6-10(11)8-9-12(18)19/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyOAGSXUYVVJACNF-ZDUSSCGKSA-N
MW278.35 g/mol
LogP2.02
Rot. Bonds5

About 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid

3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 107273592) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
PubChem CID107273592
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)[C@@H](N)C(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-5-4-6-10(11)8-9-12(18)19/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyOAGSXUYVVJACNF-ZDUSSCGKSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
CID 62535737
(2R)-2-amino-3,3-dimethyl-N-(2-propylphenyl)butanamide
CID 103928701
3-[2-[(3-amino-4,4-dimethylpentanoyl)amino]phenyl]propanoic acid
CID 107273611
3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 115340027
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466
(2S)-2-amino-N-(2-bromophenyl)-3,3-dimethylbutanamide
CID 61148878
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzamide
CID 61148588
2-amino-N-(2-ethylsulfonylphenyl)-3,3-dimethylbutanamide
CID 76892969
(2S)-2-amino-N-[2-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 61179694
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid (CID 107273592) is 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid is CC(C)(C)[C@@H](N)C(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is OAGSXUYVVJACNF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-5-4-6-10(11)8-9-12(18)19/h4-7,13H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 107273592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).