(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid

C13H22N2O4 — CID 172879922

IUPAC(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h6-7,10H,2-5,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/b7-6+/t10-/m0/s1
InChIKeyLBEPNCLTCAAJBN-FGEFZZPRSA-N
MW270.33 g/mol
LogP0.96
Rot. Bonds10

About (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 172879922) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID172879922
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid
SMILESCCCCC/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h6-7,10H,2-5,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/b7-6+/t10-/m0/s1
InChIKeyLBEPNCLTCAAJBN-FGEFZZPRSA-N
XLogP0.96
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid (CID 172879922) is (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid is CCCCC/C=C/C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is LBEPNCLTCAAJBN-FGEFZZPRSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h6-7,10H,2-5,8-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)/b7-6+/t10-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(E)-oct-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 172879922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).