(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid

C28H36N2O6 — CID 27154395

IUPAC(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H36N2O6/c31-25(29-23(27(33)34)19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-26(32)30-24(28(35)36)20-22-15-9-6-10-16-22/h5-10,13-16,23-24H,1-4,11-12,17-20H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24+
InChIKeyJELUWSKDUHJUND-PSWAGMNNSA-N
MW496.60 g/mol
LogP3.73
Rot. Bonds17

About (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid (PubChem CID 27154395) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
PubChem CID27154395
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H36N2O6/c31-25(29-23(27(33)34)19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-26(32)30-24(28(35)36)20-22-15-9-6-10-16-22/h5-10,13-16,23-24H,1-4,11-12,17-20H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24+
InChIKeyJELUWSKDUHJUND-PSWAGMNNSA-N
XLogP3.73
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
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
CID 160842704
CID 160842704
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
2-(6-nitrooxyhexanoylamino)-3-phenylpropanoic acid
CID 59287667
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid (CID 27154395) is (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid is O=C(CCCCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JELUWSKDUHJUND-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H36N2O6/c31-25(29-23(27(33)34)19-21-13-7-5-8-14-21)17-11-3-1-2-4-12-18-26(32)30-24(28(35)36)20-22-15-9-6-10-16-22/h5-10,13-16,23-24H,1-4,11-12,17-20H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t23-,24+.
What are the key properties of (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 27154395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).