(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid

C27H45NO4 — CID 146683250

IUPAC(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@](C)(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H45NO4/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/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1
InChIKeyPDVOGCLXKASLHC-MHZLTWQESA-N
MW447.66 g/mol
LogP6.68
Rot. Bonds19

About (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid

(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 146683250) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID146683250
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Name(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@](C)(Cc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C27H45NO4/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/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1
InChIKeyPDVOGCLXKASLHC-MHZLTWQESA-N
XLogP6.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 156648795
(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
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
methyl 7-(4-methoxyphenyl)-6,6-dimethylheptanoate
CID 68632633
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296
2-[2-(4-methoxyphenyl)ethylamino]-2-methylpentanoic acid
CID 43619666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid (CID 146683250) is (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@](C)(Cc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is PDVOGCLXKASLHC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H45NO4/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/h18-21H,4-17,22H2,1-3H3,(H,28,29)(H,30,31)/t27-/m0/s1.
What are the key properties of (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid?
(2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 447.66 g/mol, XLogP of 6.68, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexadecanoylamino)-3-(4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 146683250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).