2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid

C30H43NO4S — CID 22088811

IUPAC2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCCCCCSCCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H43NO4S/c1-2-3-4-5-6-7-8-9-10-14-22-36-23-21-35-27-19-17-25(18-20-27)24-28(30(33)34)31-29(32)26-15-12-11-13-16-26/h11-13,15-20,28H,2-10,14,21-24H2,1H3,(H,31,32)(H,33,34)
InChIKeyFTKDCAOCUZIYBW-UHFFFAOYSA-N
MW513.74 g/mol
LogP7.15
Rot. Bonds20

About 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid

2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid (PubChem CID 22088811) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
PubChem CID22088811
Molecular FormulaC30H43NO4S
Molecular Weight513.74 g/mol
Exact Mass513.29
IUPAC Name2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCCCCCSCCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H43NO4S/c1-2-3-4-5-6-7-8-9-10-14-22-36-23-21-35-27-19-17-25(18-20-27)24-28(30(33)34)31-29(32)26-15-12-11-13-16-26/h11-13,15-20,28H,2-10,14,21-24H2,1H3,(H,31,32)(H,33,34)
InChIKeyFTKDCAOCUZIYBW-UHFFFAOYSA-N
XLogP7.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 57.15
H-Bond Donors ≤ 52
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-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 70122731
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
2-[(4-ethylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 123527304
2-[(4-tert-butylbenzoyl)amino]-3-[4-[6-(4-heptoxyphenyl)pyridazin-3-yl]phenyl]propanoic acid
CID 123791132
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 54764892
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid (CID 22088811) is 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid is CCCCCCCCCCCCSCCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid?
The InChIKey is FTKDCAOCUZIYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-2-3-4-5-6-7-8-9-10-14-22-36-23-21-35-27-19-17-25(18-20-27)24-28(30(33)34)31-29(32)26-15-12-11-13-16-26/h11-13,15-20,28H,2-10,14,21-24H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid?
2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid has a molecular weight of 513.74 g/mol, XLogP of 7.15, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 22088811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).