11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid

C19H34N2O6 — CID 170598258

IUPAC11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
SMILESCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O6/c1-14(2)18(26)21-15(13-17(24)25)19(27)20-12-10-8-6-4-3-5-7-9-11-16(22)23/h14-15H,3-13H2,1-2H3,(H,20,27)(H,21,26)(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyPGANRTQMHFCWJK-HNNXBMFYSA-N
MW386.49 g/mol
LogP2.31
Rot. Bonds16

About 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid

11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid (PubChem CID 170598258) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid.

Molecular Properties

Compound Name11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
PubChem CID170598258
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid
SMILESCC(C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCC(=O)O
InChIInChI=1S/C19H34N2O6/c1-14(2)18(26)21-15(13-17(24)25)19(27)20-12-10-8-6-4-3-5-7-9-11-16(22)23/h14-15H,3-13H2,1-2H3,(H,20,27)(H,21,26)(H,22,23)(H,24,25)/t15-/m0/s1
InChIKeyPGANRTQMHFCWJK-HNNXBMFYSA-N
XLogP2.31
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9984308
Asp-Lys
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CID 44302043
(R)-3-((S)-2,2-Dimethyl-1-methylcarbamoyl-propylcarbamoyl)-undecanoic acid
CID 44302327
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CID 44318100
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CID 44318124
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CID 44318139

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid?
The IUPAC name of 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid (CID 170598258) is 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid.
What is the SMILES notation for 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid?
The canonical SMILES for 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid is CC(C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid?
The InChIKey is PGANRTQMHFCWJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-14(2)18(26)21-15(13-17(24)25)19(27)20-12-10-8-6-4-3-5-7-9-11-16(22)23/h14-15H,3-13H2,1-2H3,(H,20,27)(H,21,26)(H,22,23)(H,24,25)/t15-/m0/s1.
What are the key properties of 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid?
11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid has a molecular weight of 386.49 g/mol, XLogP of 2.31, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-3-carboxy-2-(2-methylpropanoylamino)propanoyl]amino]undecanoic acid is sourced from PubChem (CID 170598258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).