(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid

C28H47NO7S — CID 101380651

IUPAC(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
SMILESO=C(COCCOCCOCCOCCCCCCCCCCCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H47NO7S/c30-27(29-26(28(31)32)23-25-13-9-8-10-14-25)24-36-21-20-35-19-18-34-17-16-33-15-11-6-4-2-1-3-5-7-12-22-37/h8-10,13-14,26,37H,1-7,11-12,15-24H2,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyFPLVWDUIUDKOQI-SANMLTNESA-N
MW541.75 g/mol
LogP4.31
Rot. Bonds26

About (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid

(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid (PubChem CID 101380651) has the molecular formula C28H47NO7S and a molecular weight of 541.75 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
PubChem CID101380651
Molecular FormulaC28H47NO7S
Molecular Weight541.75 g/mol
Exact Mass541.31
IUPAC Name(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
SMILESO=C(COCCOCCOCCOCCCCCCCCCCCS)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H47NO7S/c30-27(29-26(28(31)32)23-25-13-9-8-10-14-25)24-36-21-20-35-19-18-34-17-16-33-15-11-6-4-2-1-3-5-7-12-22-37/h8-10,13-14,26,37H,1-7,11-12,15-24H2,(H,29,30)(H,31,32)/t26-/m0/s1
InChIKeyFPLVWDUIUDKOQI-SANMLTNESA-N
XLogP4.31
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.75
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
(2S)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]butanedioic acid
CID 101380654
(2S)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781042
(2R)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781041
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid
CID 70490236
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2S)-5-(diaminomethylideneamino)-2-[[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]acetyl]amino]pentanoic acid
CID 101380663

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid (CID 101380651) is (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid is O=C(COCCOCCOCCOCCCCCCCCCCCS)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid?
The InChIKey is FPLVWDUIUDKOQI-SANMLTNESA-N. The full InChI is InChI=1S/C28H47NO7S/c30-27(29-26(28(31)32)23-25-13-9-8-10-14-25)24-36-21-20-35-19-18-34-17-16-33-15-11-6-4-2-1-3-5-7-12-22-37/h8-10,13-14,26,37H,1-7,11-12,15-24H2,(H,29,30)(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid has a molecular weight of 541.75 g/mol, XLogP of 4.31, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 101380651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).