2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid

C15H22N2O4 — CID 103870861

IUPAC2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)[C@H](N)Cc1ccc(O)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-17(15(2,3)14(20)21)13(19)12(16)9-10-5-7-11(18)8-6-10/h5-8,12,18H,4,9,16H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyQBXSZKGADQHVAU-GFCCVEGCSA-N
MW294.35 g/mol
LogP0.97
Rot. Bonds6

About 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid

2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid (PubChem CID 103870861) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid
PubChem CID103870861
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)[C@H](N)Cc1ccc(O)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-4-17(15(2,3)14(20)21)13(19)12(16)9-10-5-7-11(18)8-6-10/h5-8,12,18H,4,9,16H2,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyQBXSZKGADQHVAU-GFCCVEGCSA-N
XLogP0.97
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid
CID 76950010
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
CID 104905324
2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-(2-methylbutyl)propanamide
CID 114350573
(2R)-2-amino-N-(2-amino-2-oxoethyl)-N-ethyl-3-(4-hydroxyphenyl)propanamide
CID 103101968
(2R)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905545
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 104905430
(2S)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 79379558
(2R)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905331
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
(2S)-2-amino-N-cyclopropyl-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 61155702
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid (CID 103870861) is 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid is CCN(C(=O)[C@H](N)Cc1ccc(O)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid?
The InChIKey is QBXSZKGADQHVAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-17(15(2,3)14(20)21)13(19)12(16)9-10-5-7-11(18)8-6-10/h5-8,12,18H,4,9,16H2,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid?
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 103870861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).