(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid

C15H20N2O4 — CID 104868679

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
SMILESC=C(C)CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(2)9-17(3)15(21)16-13(14(19)20)8-11-4-6-12(18)7-5-11/h4-7,13,18H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeyPYPMTVAVWMVIDO-ZDUSSCGKSA-N
MW292.34 g/mol
LogP1.61
Rot. Bonds6

About (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid (PubChem CID 104868679) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
PubChem CID104868679
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
SMILESC=C(C)CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-10(2)9-17(3)15(21)16-13(14(19)20)8-11-4-6-12(18)7-5-11/h4-7,13,18H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeyPYPMTVAVWMVIDO-ZDUSSCGKSA-N
XLogP1.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61196068
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(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
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 121499189
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid (CID 104868679) is (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid is C=C(C)CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid?
The InChIKey is PYPMTVAVWMVIDO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(2)9-17(3)15(21)16-13(14(19)20)8-11-4-6-12(18)7-5-11/h4-7,13,18H,1,8-9H2,2-3H3,(H,16,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 104868679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).