2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid

C36H46N2O5 — CID 67187288

IUPAC2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CC(Cc2ccccc2Oc2ccccc2)NC(=O)C(=O)O)cc1
InChIInChI=1S/C36H46N2O5/c1-2-3-4-5-6-7-8-9-10-16-25-37-34(39)29-23-21-28(22-24-29)26-31(38-35(40)36(41)42)27-30-17-14-15-20-33(30)43-32-18-12-11-13-19-32/h11-15,17-24,31H,2-10,16,25-27H2,1H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyPOBHZJXVIULFMI-UHFFFAOYSA-N
MW586.77 g/mol
LogP7.48
Rot. Bonds19

About 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid

2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid (PubChem CID 67187288) has the molecular formula C36H46N2O5 and a molecular weight of 586.77 g/mol. Its IUPAC name is 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
PubChem CID67187288
Molecular FormulaC36H46N2O5
Molecular Weight586.77 g/mol
Exact Mass586.34
IUPAC Name2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CC(Cc2ccccc2Oc2ccccc2)NC(=O)C(=O)O)cc1
InChIInChI=1S/C36H46N2O5/c1-2-3-4-5-6-7-8-9-10-16-25-37-34(39)29-23-21-28(22-24-29)26-31(38-35(40)36(41)42)27-30-17-14-15-20-33(30)43-32-18-12-11-13-19-32/h11-15,17-24,31H,2-10,16,25-27H2,1H3,(H,37,39)(H,38,40)(H,41,42)
InChIKeyPOBHZJXVIULFMI-UHFFFAOYSA-N
XLogP7.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
2-[[2-[4-(dodecylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 67186704
(2S)-2-[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]-3-phenylpropanoic acid
CID 67187011
2-[[2-(1,2-diphenylethyl)-4-(dodecylcarbamoyl)phenyl]methylamino]-2-oxoacetic acid
CID 67190618
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
N-butyl-4-fluoro-3-phenoxybenzamide
CID 134100866
CID 131885807
CID 131885807
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid (CID 67187288) is 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid is CCCCCCCCCCCCNC(=O)c1ccc(CC(Cc2ccccc2Oc2ccccc2)NC(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is POBHZJXVIULFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O5/c1-2-3-4-5-6-7-8-9-10-16-25-37-34(39)29-23-21-28(22-24-29)26-31(38-35(40)36(41)42)27-30-17-14-15-20-33(30)43-32-18-12-11-13-19-32/h11-15,17-24,31H,2-10,16,25-27H2,1H3,(H,37,39)(H,38,40)(H,41,42).
What are the key properties of 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid?
2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 586.77 g/mol, XLogP of 7.48, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(dodecylcarbamoyl)phenyl]-3-(2-phenoxyphenyl)propan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67187288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).