(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid

C30H43NO4S — CID 70122731

IUPAC(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCCCCCSC(C)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H43NO4S/c1-3-4-5-6-7-8-9-10-11-15-22-36-24(2)35-27-20-18-25(19-21-27)23-28(30(33)34)31-29(32)26-16-13-12-14-17-26/h12-14,16-21,24,28H,3-11,15,22-23H2,1-2H3,(H,31,32)(H,33,34)/t24?,28-/m0/s1
InChIKeyCMCJGSVRHYOVDM-AZKKKJBWSA-N
MW513.74 g/mol
LogP7.49
Rot. Bonds19

About (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid

(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid (PubChem CID 70122731) has the molecular formula C30H43NO4S and a molecular weight of 513.74 g/mol. Its IUPAC name is (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid
PubChem CID70122731
Molecular FormulaC30H43NO4S
Molecular Weight513.74 g/mol
Exact Mass513.29
IUPAC Name(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid
SMILESCCCCCCCCCCCCSC(C)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H43NO4S/c1-3-4-5-6-7-8-9-10-11-15-22-36-24(2)35-27-20-18-25(19-21-27)23-28(30(33)34)31-29(32)26-16-13-12-14-17-26/h12-14,16-21,24,28H,3-11,15,22-23H2,1-2H3,(H,31,32)(H,33,34)/t24?,28-/m0/s1
InChIKeyCMCJGSVRHYOVDM-AZKKKJBWSA-N
XLogP7.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-benzamido-3-[4-(2-dodecylsulfanylethoxy)phenyl]propanoic acid
CID 22088811
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
(2S)-2-benzamido-3-(4-ethoxyphenyl)propanoic acid;2-propan-2-ylguanidine
CID 145154252
2-benzamido-3-[4-(2-oxobutyl)phenyl]propanoic acid;ethane
CID 162115556
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[[4-(2-phenylpropanoylamino)benzoyl]amino]propanoic acid
CID 76819125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid (CID 70122731) is (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid is CCCCCCCCCCCCSC(C)Oc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid?
The InChIKey is CMCJGSVRHYOVDM-AZKKKJBWSA-N. The full InChI is InChI=1S/C30H43NO4S/c1-3-4-5-6-7-8-9-10-11-15-22-36-24(2)35-27-20-18-25(19-21-27)23-28(30(33)34)31-29(32)26-16-13-12-14-17-26/h12-14,16-21,24,28H,3-11,15,22-23H2,1-2H3,(H,31,32)(H,33,34)/t24?,28-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid?
(2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid has a molecular weight of 513.74 g/mol, XLogP of 7.49, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-[4-(1-dodecylsulfanylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 70122731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).