2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid

C20H28N2O5 — CID 119246413

IUPAC2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)NCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H28N2O5/c1-14(22-18(23)11-15-6-3-2-4-7-15)20(26)21-12-16-8-5-9-17(10-16)27-13-19(24)25/h5,8-10,14-15H,2-4,6-7,11-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyDNAXGRPCDSXRMF-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.24
Rot. Bonds9

About 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid

2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid (PubChem CID 119246413) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
PubChem CID119246413
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)NCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C20H28N2O5/c1-14(22-18(23)11-15-6-3-2-4-7-15)20(26)21-12-16-8-5-9-17(10-16)27-13-19(24)25/h5,8-10,14-15H,2-4,6-7,11-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
InChIKeyDNAXGRPCDSXRMF-UHFFFAOYSA-N
XLogP2.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-[[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 119246566
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
2-[3-[[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246569
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865
2-[3-[(2-thiophen-2-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246577
2-[3-[[(2-propan-2-ylsulfonylacetyl)amino]methyl]phenoxy]acetic acid
CID 119246757
2-[3-[(2-pyrazol-1-ylpropanoylamino)methyl]phenoxy]acetic acid
CID 119246406
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
N-cyclohexyl-2-[(2-phenoxyacetyl)amino]propanamide
CID 51160967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid (CID 119246413) is 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid is CC(NC(=O)CC1CCCCC1)C(=O)NCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid?
The InChIKey is DNAXGRPCDSXRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-14(22-18(23)11-15-6-3-2-4-7-15)20(26)21-12-16-8-5-9-17(10-16)27-13-19(24)25/h5,8-10,14-15H,2-4,6-7,11-13H2,1H3,(H,21,26)(H,22,23)(H,24,25).
What are the key properties of 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid?
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid has a molecular weight of 376.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 119246413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).