4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide

C22H27N3O4 — CID 164626332

IUPAC4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide
SMILESCCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-3-4-5-19(27)25-20(16-10-12-18(26)13-11-16)22(29)24-14-15-6-8-17(9-7-15)21(23)28/h6-13,20,26H,2-5,14H2,1H3,(H2,23,28)(H,24,29)(H,25,27)/t20-/m0/s1
InChIKeyIIPOOQCPNUTIOL-FQEVSTJZSA-N
MW397.48 g/mol
LogP2.55
Rot. Bonds10

About 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide

4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide (PubChem CID 164626332) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide
PubChem CID164626332
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide
SMILESCCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-3-4-5-19(27)25-20(16-10-12-18(26)13-11-16)22(29)24-14-15-6-8-17(9-7-15)21(23)28/h6-13,20,26H,2-5,14H2,1H3,(H2,23,28)(H,24,29)(H,25,27)/t20-/m0/s1
InChIKeyIIPOOQCPNUTIOL-FQEVSTJZSA-N
XLogP2.55
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]hexanamide
CID 67015275
N-[(1R)-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-(4-hydroxyphenyl)-2-oxoethyl]butanamide
CID 11204996
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]hexanamide
CID 95775930
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexadecanamide
CID 46940649
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide (CID 164626332) is 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide is CCCCCC(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide?
The InChIKey is IIPOOQCPNUTIOL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-3-4-5-19(27)25-20(16-10-12-18(26)13-11-16)22(29)24-14-15-6-8-17(9-7-15)21(23)28/h6-13,20,26H,2-5,14H2,1H3,(H2,23,28)(H,24,29)(H,25,27)/t20-/m0/s1.
What are the key properties of 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide?
4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 2.55, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-(hexanoylamino)-2-(4-hydroxyphenyl)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 164626332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).