(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid

C15H20N2O4 — CID 104861573

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
SMILESCC1CC(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-9-6-11(7-9)16-15(21)17-13(14(19)20)8-10-2-4-12(18)5-3-10/h2-5,9,11,13,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,11?,13-/m0/s1
InChIKeyKWDQMQUAJHVOKB-OCTTZUBCSA-N
MW292.33 g/mol
LogP1.49
Rot. Bonds5

About (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid (PubChem CID 104861573) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
PubChem CID104861573
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
SMILESCC1CC(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-9-6-11(7-9)16-15(21)17-13(14(19)20)8-10-2-4-12(18)5-3-10/h2-5,9,11,13,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,11?,13-/m0/s1
InChIKeyKWDQMQUAJHVOKB-OCTTZUBCSA-N
XLogP1.49
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2R)-2-(cyclobutylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104904500
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(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)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-2-(cyclooctylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 119074984
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid (CID 104861573) is (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid is CC1CC(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)C1.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
The InChIKey is KWDQMQUAJHVOKB-OCTTZUBCSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9-6-11(7-9)16-15(21)17-13(14(19)20)8-10-2-4-12(18)5-3-10/h2-5,9,11,13,18H,6-8H2,1H3,(H,19,20)(H2,16,17,21)/t9?,11?,13-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 104861573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).