(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid

C16H23NO3 — CID 7302417

IUPAC(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/b3-2+/t10-,11?,12?,13?,16?/m0/s1
InChIKeyQKFUEKJCUKCAMS-QLZSUCFQSA-N
MW277.36 g/mol
LogP2.35
Rot. Bonds4

About (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 7302417) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID7302417
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESC[C@H](NC(=O)/C=C/C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/b3-2+/t10-,11?,12?,13?,16?/m0/s1
InChIKeyQKFUEKJCUKCAMS-QLZSUCFQSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 7302417) is (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid is C[C@H](NC(=O)/C=C/C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is QKFUEKJCUKCAMS-QLZSUCFQSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10(17-14(18)2-3-15(19)20)16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,10-13H,4-9H2,1H3,(H,17,18)(H,19,20)/b3-2+/t10-,11?,12?,13?,16?/m0/s1.
What are the key properties of (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(1S)-1-(1-adamantyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 7302417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).