(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid

C10H16N2O5 — CID 14407413

IUPAC(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
SMILESC[C@H](N)C(=O)NC(/C=C/CCC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2,4,6-7H,3,5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b4-2+/t6-,7?/m0/s1
InChIKeyNUYLDWMFACSJSP-DKJSPKRJSA-N
MW244.25 g/mol
LogP-0.68
Rot. Bonds7

About (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid

(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid (PubChem CID 14407413) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid.

Molecular Properties

Compound Name(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
PubChem CID14407413
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid
SMILESC[C@H](N)C(=O)NC(/C=C/CCC(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2,4,6-7H,3,5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b4-2+/t6-,7?/m0/s1
InChIKeyNUYLDWMFACSJSP-DKJSPKRJSA-N
XLogP-0.68
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid?
The IUPAC name of (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid (CID 14407413) is (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid.
What is the SMILES notation for (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid?
The canonical SMILES for (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid is C[C@H](N)C(=O)NC(/C=C/CCC(=O)O)C(=O)O.
What is the InChIKey of (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid?
The InChIKey is NUYLDWMFACSJSP-DKJSPKRJSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-6(11)9(15)12-7(10(16)17)4-2-3-5-8(13)14/h2,4,6-7H,3,5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/b4-2+/t6-,7?/m0/s1.
What are the key properties of (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid?
(E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid has a molecular weight of 244.25 g/mol, XLogP of -0.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[(2S)-2-aminopropanoyl]amino]hept-3-enedioic acid is sourced from PubChem (CID 14407413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).