(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid

C13H18N2O4 — CID 28737836

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)NC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(2)14-13(19)15-11(12(17)18)7-9-3-5-10(16)6-4-9/h3-6,8,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m1/s1
InChIKeyFKPYHBFSBUKRIT-LLVKDONJSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds5

About (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid (PubChem CID 28737836) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
PubChem CID28737836
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
SMILESCC(C)NC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O4/c1-8(2)14-13(19)15-11(12(17)18)7-9-3-5-10(16)6-4-9/h3-6,8,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m1/s1
InChIKeyFKPYHBFSBUKRIT-LLVKDONJSA-N
XLogP1.10
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
3-(4-hydroxyphenyl)-2-(pent-1-yn-3-ylcarbamoylamino)propanoic acid
CID 106232013
3-(4-hydroxyphenyl)-2-(2-methoxypropylcarbamoylamino)propanoic acid
CID 102699598
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid (CID 28737836) is (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid is CC(C)NC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid?
The InChIKey is FKPYHBFSBUKRIT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)14-13(19)15-11(12(17)18)7-9-3-5-10(16)6-4-9/h3-6,8,11,16H,7H2,1-2H3,(H,17,18)(H2,14,15,19)/t11-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 28737836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).