(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid

C11H14N2O4 — CID 104904497

IUPAC(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
SMILESCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-12-11(17)13-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m1/s1
InChIKeyPBCPUZDDZXNAKG-SECBINFHSA-N
MW238.24 g/mol
LogP0.32
Rot. Bonds4

About (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid (PubChem CID 104904497) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
PubChem CID104904497
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
SMILESCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H14N2O4/c1-12-11(17)13-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m1/s1
InChIKeyPBCPUZDDZXNAKG-SECBINFHSA-N
XLogP0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 104905669
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid (CID 104904497) is (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid is CNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid?
The InChIKey is PBCPUZDDZXNAKG-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-12-11(17)13-9(10(15)16)6-7-2-4-8(14)5-3-7/h2-5,9,14H,6H2,1H3,(H,15,16)(H2,12,13,17)/t9-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid has a molecular weight of 238.24 g/mol, XLogP of 0.32, 4 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-(methylcarbamoylamino)propanoic acid is sourced from PubChem (CID 104904497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).