(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid

C18H25NO6 — CID 22861958

IUPAC(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid
SMILESCCCCCC(=O)N[C@@H](CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H25NO6/c1-3-4-5-6-16(21)19-15(17(22)23)11-12(2)18(24)25-14-9-7-13(20)8-10-14/h7-10,12,15,20H,3-6,11H2,1-2H3,(H,19,21)(H,22,23)/t12?,15-/m0/s1
InChIKeyNMDDGXHZLIIHLW-CVRLYYSRSA-N
MW351.40 g/mol
LogP2.47
Rot. Bonds10

About (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid

(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid (PubChem CID 22861958) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid
PubChem CID22861958
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid
SMILESCCCCCC(=O)N[C@@H](CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H25NO6/c1-3-4-5-6-16(21)19-15(17(22)23)11-12(2)18(24)25-14-9-7-13(20)8-10-14/h7-10,12,15,20H,3-6,11H2,1-2H3,(H,19,21)(H,22,23)/t12?,15-/m0/s1
InChIKeyNMDDGXHZLIIHLW-CVRLYYSRSA-N
XLogP2.47
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 139447494
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-3-(4-hydroxyphenyl)-2-(icosa-11,14-dienoylamino)propanoic acid
CID 6709846
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
(2S)-3-(4-hydroxyphenyl)-2-(3-oxopentadecanoylamino)propanoic acid
CID 6709944
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid (CID 22861958) is (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid is CCCCCC(=O)N[C@@H](CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid?
The InChIKey is NMDDGXHZLIIHLW-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-4-5-6-16(21)19-15(17(22)23)11-12(2)18(24)25-14-9-7-13(20)8-10-14/h7-10,12,15,20H,3-6,11H2,1-2H3,(H,19,21)(H,22,23)/t12?,15-/m0/s1.
What are the key properties of (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid?
(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 22861958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).