(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid

C11H18N2O4 — CID 6438822

IUPAC(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN/C=C/C=O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-9(15)13-10(11(16)17)5-2-3-6-12-7-4-8-14/h4,7-8,10,12H,2-3,5-6H2,1H3,(H,13,15)(H,16,17)/b7-4+/t10-/m0/s1
InChIKeyCFVRQIPDMDQVDT-QBBOHKLWSA-N
MW242.28 g/mol
LogP0.05
Rot. Bonds9

About (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid

(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid (PubChem CID 6438822) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid
PubChem CID6438822
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Name(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid
SMILESCC(=O)N[C@@H](CCCCN/C=C/C=O)C(=O)O
InChIInChI=1S/C11H18N2O4/c1-9(15)13-10(11(16)17)5-2-3-6-12-7-4-8-14/h4,7-8,10,12H,2-3,5-6H2,1H3,(H,13,15)(H,16,17)/b7-4+/t10-/m0/s1
InChIKeyCFVRQIPDMDQVDT-QBBOHKLWSA-N
XLogP0.05
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid (CID 6438822) is (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid is CC(=O)N[C@@H](CCCCN/C=C/C=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid?
The InChIKey is CFVRQIPDMDQVDT-QBBOHKLWSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-9(15)13-10(11(16)17)5-2-3-6-12-7-4-8-14/h4,7-8,10,12H,2-3,5-6H2,1H3,(H,13,15)(H,16,17)/b7-4+/t10-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid?
(2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid has a molecular weight of 242.28 g/mol, XLogP of 0.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-[[(E)-3-oxoprop-1-enyl]amino]hexanoic acid is sourced from PubChem (CID 6438822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).