(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid

C104H172N4O16 — CID 167578910

IUPAC(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H45NO4.2C26H43NO4.C25H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)27-24(26(29)30)21-22-17-19-23(31-2)20-18-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31);17-20,24H,3-16,21H2,1-2H3,(H,27,28)(H,29,30);17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31);16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t27-;24-;26-;23-/m1111/s1
InChIKeyGXHANBGGKUNHDZ-CLMBMNTKSA-N
MW1734.53 g/mol
LogP25.33
Rot. Bonds74

About (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid

(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 167578910) has the molecular formula C104H172N4O16 and a molecular weight of 1734.53 g/mol. Its IUPAC name is (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid
PubChem CID167578910
Molecular FormulaC104H172N4O16
Molecular Weight1734.53 g/mol
Exact Mass1733.28
IUPAC Name(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H45NO4.2C26H43NO4.C25H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)27-24(26(29)30)21-22-17-19-23(31-2)20-18-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31);17-20,24H,3-16,21H2,1-2H3,(H,27,28)(H,29,30);17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31);16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t27-;24-;26-;23-/m1111/s1
InChIKeyGXHANBGGKUNHDZ-CLMBMNTKSA-N
XLogP25.33
TPSA324.52 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds74
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001734.53
LogP ≤ 525.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 146683250
(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 156648795
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid (CID 167578910) is (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(O)cc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)N[C@](C)(Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is GXHANBGGKUNHDZ-CLMBMNTKSA-N. The full InChI is InChI=1S/C27H45NO4.2C26H43NO4.C25H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(29)28-27(2,26(30)31)22-23-18-20-24(32-3)21-19-23;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(28)27-24(26(29)30)21-22-17-19-23(31-2)20-18-22;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)27-26(2,25(30)31)21-22-17-19-23(28)20-18-22;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31);17-20,24H,3-16,21H2,1-2H3,(H,27,28)(H,29,30);17-20,28H,3-16,21H2,1-2H3,(H,27,29)(H,30,31);16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/t27-;24-;26-;23-/m1111/s1.
What are the key properties of (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid?
(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 1734.53 g/mol, XLogP of 25.33, 74 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid;(2R)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 167578910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).