(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid

C14H23NO4 — CID 173343908

IUPAC(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C/C(CC)CC(=O)N[C@H](CCC=O)C(=O)O
InChIInChI=1S/C14H23NO4/c1-3-5-7-11(4-2)10-13(17)15-12(14(18)19)8-6-9-16/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,15,17)(H,18,19)/b7-5+/t11?,12-/m1/s1
InChIKeyNGHHMUZCKPPPLT-ROLHCCBCSA-N
MW269.34 g/mol
LogP1.92
Rot. Bonds10

About (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid

(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid (PubChem CID 173343908) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid
PubChem CID173343908
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid
SMILESCC/C=C/C(CC)CC(=O)N[C@H](CCC=O)C(=O)O
InChIInChI=1S/C14H23NO4/c1-3-5-7-11(4-2)10-13(17)15-12(14(18)19)8-6-9-16/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,15,17)(H,18,19)/b7-5+/t11?,12-/m1/s1
InChIKeyNGHHMUZCKPPPLT-ROLHCCBCSA-N
XLogP1.92
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(butanoylamino)-5-oxopentanoic acid
CID 174872507
2-(butanoylamino)-5-oxopentanoic acid
CID 123955857
(2S)-2-acetamido-5-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 134482695
N-(2,6-dioxohexan-3-yl)propanamide
CID 177190618
2-(18-oxooctadecanoylamino)pentanoic acid
CID 123209154
(E)-3-ethylhept-4-enal
CID 19936108
5-amino-2-[(1-carboxy-4-oxobutyl)carbamoylamino]-5-oxopentanoic acid
CID 137398829
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2R)-2-(3-aminopentanoylamino)-4-hydroxybutanoic acid
CID 107825179
4-(ethylamino)-5-oxohexanal
CID 155034018
(2S)-4-hydroxy-2-(7-oxoheptanoylamino)butanoic acid
CID 91574406
2-[13-(methylsulfonylcarbamoylamino)tridecanoylamino]-5-oxopentanoic acid
CID 130251158

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid (CID 173343908) is (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid is CC/C=C/C(CC)CC(=O)N[C@H](CCC=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is NGHHMUZCKPPPLT-ROLHCCBCSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-5-7-11(4-2)10-13(17)15-12(14(18)19)8-6-9-16/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3,(H,15,17)(H,18,19)/b7-5+/t11?,12-/m1/s1.
What are the key properties of (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid?
(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 269.34 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 173343908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).