(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid

C39H67N3O9 — CID 70490236

IUPAC(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)(NC(=O)COCCOCCOCCOCCCC)C(N)=O
InChIInChI=1S/C39H67N3O9/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-39(38(40)47,31-35(43)41-34(37(45)46)30-33-20-17-16-18-21-33)42-36(44)32-51-29-28-50-27-26-49-25-24-48-23-6-4-2/h16-18,20-21,34H,3-15,19,22-32H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44)(H,45,46)/t34-,39?/m0/s1
InChIKeyGCMLYVPIIKVXSO-PFADGEOKSA-N
MW721.98 g/mol
LogP5.49
Rot. Bonds35

About (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid (PubChem CID 70490236) has the molecular formula C39H67N3O9 and a molecular weight of 721.98 g/mol. Its IUPAC name is (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid
PubChem CID70490236
Molecular FormulaC39H67N3O9
Molecular Weight721.98 g/mol
Exact Mass721.49
IUPAC Name(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCCCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)(NC(=O)COCCOCCOCCOCCCC)C(N)=O
InChIInChI=1S/C39H67N3O9/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-39(38(40)47,31-35(43)41-34(37(45)46)30-33-20-17-16-18-21-33)42-36(44)32-51-29-28-50-27-26-49-25-24-48-23-6-4-2/h16-18,20-21,34H,3-15,19,22-32H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44)(H,45,46)/t34-,39?/m0/s1
InChIKeyGCMLYVPIIKVXSO-PFADGEOKSA-N
XLogP5.49
TPSA175.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.98
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
(2S)-3-phenyl-2-[[2-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]propanoic acid
CID 101380651
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-[[2-(2-aminoethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 104902054
CID 160842704
CID 160842704
(2R)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781041
(2S)-2-[[2-(2-hydroxyethoxy)acetyl]amino]-3-phenylpropanoic acid
CID 124781042
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid (CID 70490236) is (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid is CCCCCCCCCCCCCCC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)(NC(=O)COCCOCCOCCOCCCC)C(N)=O.
What is the InChIKey of (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GCMLYVPIIKVXSO-PFADGEOKSA-N. The full InChI is InChI=1S/C39H67N3O9/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-39(38(40)47,31-35(43)41-34(37(45)46)30-33-20-17-16-18-21-33)42-36(44)32-51-29-28-50-27-26-49-25-24-48-23-6-4-2/h16-18,20-21,34H,3-15,19,22-32H2,1-2H3,(H2,40,47)(H,41,43)(H,42,44)(H,45,46)/t34-,39?/m0/s1.
What are the key properties of (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 721.98 g/mol, XLogP of 5.49, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]acetyl]amino]-3-carbamoylheptadecanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 70490236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).