3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C26H34N2O6 — CID 140982498

IUPAC3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCCCCCCCNC(=O)c1cccc(CC(NC(=O)OCc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C26H34N2O6/c1-2-3-4-5-6-10-16-27-24(30)21-15-11-14-20(23(21)29)17-22(25(31)32)28-26(33)34-18-19-12-8-7-9-13-19/h7-9,11-15,22,29H,2-6,10,16-18H2,1H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyJIXFALQRPBWBRC-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.40
Rot. Bonds14

About 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 140982498) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID140982498
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCCCCCCCCNC(=O)c1cccc(CC(NC(=O)OCc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C26H34N2O6/c1-2-3-4-5-6-10-16-27-24(30)21-15-11-14-20(23(21)29)17-22(25(31)32)28-26(33)34-18-19-12-8-7-9-13-19/h7-9,11-15,22,29H,2-6,10,16-18H2,1H3,(H,27,30)(H,28,33)(H,31,32)
InChIKeyJIXFALQRPBWBRC-UHFFFAOYSA-N
XLogP4.40
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]carbamate
CID 145029981
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
[2-(octadecylcarbamoyl)phenyl]methyl N-(2-aminoethyl)carbamate
CID 23299368
methyl (2S)-5-[[2-(2-methoxy-2-oxoethyl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 10766215
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 140982498) is 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CCCCCCCCNC(=O)c1cccc(CC(NC(=O)OCc2ccccc2)C(=O)O)c1O.
What is the InChIKey of 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is JIXFALQRPBWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-2-3-4-5-6-10-16-27-24(30)21-15-11-14-20(23(21)29)17-22(25(31)32)28-26(33)34-18-19-12-8-7-9-13-19/h7-9,11-15,22,29H,2-6,10,16-18H2,1H3,(H,27,30)(H,28,33)(H,31,32).
What are the key properties of 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 470.57 g/mol, XLogP of 4.40, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(octylcarbamoyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 140982498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).