2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid

C15H22N2O4 — CID 104905324

IUPAC2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17(9-13(19)20)14(21)12(16)8-10-4-6-11(18)7-5-10/h4-7,12,18H,8-9,16H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeySWDJMWURBBAXQR-GFCCVEGCSA-N
MW294.35 g/mol
LogP0.97
Rot. Bonds5

About 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid

2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid (PubChem CID 104905324) 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]-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
PubChem CID104905324
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-15(2,3)17(9-13(19)20)14(21)12(16)8-10-4-6-11(18)7-5-10/h4-7,12,18H,8-9,16H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeySWDJMWURBBAXQR-GFCCVEGCSA-N
XLogP0.97
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-ethylamino]-2-methylpropanoic acid
CID 103870861
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
CID 61160929
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-2-methylpropanoic acid
CID 76950010
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087
2-[tert-butyl-[2-(4-hydroxyphenyl)acetyl]amino]acetic acid
CID 79266696
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]-(cyclopropylmethyl)amino]acetic acid
CID 76894221
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272186
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-(2-methoxyethyl)amino]acetic acid
CID 103869710
(2R)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905331
(2S)-2-amino-N-(2-hydroxy-2-methylpropyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 79379558
(2R)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104905545
2-[tert-butyl-[1-(4-hydroxyphenyl)propan-2-yl]amino]acetic acid
CID 115496222

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid?
The IUPAC name of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid (CID 104905324) is 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)[C@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid?
The InChIKey is SWDJMWURBBAXQR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,3)17(9-13(19)20)14(21)12(16)8-10-4-6-11(18)7-5-10/h4-7,12,18H,8-9,16H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid?
2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-tert-butylamino]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 0.97, 5 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]-tert-butylamino]acetic acid is sourced from PubChem (CID 104905324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).