3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid

C15H22N2O3 — CID 115340027

IUPAC3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-4-10(5-8-11)6-9-12(18)19/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyLFQGHVXRSFWLSF-CYBMUJFWSA-N
MW278.35 g/mol
LogP2.02
Rot. Bonds5

About 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid

3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 115340027) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
PubChem CID115340027
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-4-10(5-8-11)6-9-12(18)19/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
InChIKeyLFQGHVXRSFWLSF-CYBMUJFWSA-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

(2S)-2-amino-3,3-dimethyl-N-[4-(3,3,3-trifluoropropyl)phenyl]butanamide
CID 119808845
3-[4-[[(2S)-2-aminopentanoyl]amino]phenyl]propanoic acid
CID 107570295
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 107273592
3-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]butanoic acid
CID 104503052
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916
methyl N-[4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 103928929
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid (CID 115340027) is 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid is CC(C)(C)[C@H](N)C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is LFQGHVXRSFWLSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)13(16)14(20)17-11-7-4-10(5-8-11)6-9-12(18)19/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1.
What are the key properties of 3-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid?
3-[4-[[(2S)-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-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115340027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).