3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid

C11H18N2O3 — CID 174161274

IUPAC3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid
SMILESCCCC(=CC(=O)O)/C=N/[C@@H](CC)C(N)=O
InChIInChI=1S/C11H18N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h6-7,9H,3-5H2,1-2H3,(H2,12,16)(H,14,15)/b8-6?,13-7+/t9-/m0/s1
InChIKeyVAKSLIZTFVIISB-HOBKPQSYSA-N
MW226.28 g/mol
LogP1.13
Rot. Bonds7

About 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid

3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid (PubChem CID 174161274) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid
PubChem CID174161274
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid
SMILESCCCC(=CC(=O)O)/C=N/[C@@H](CC)C(N)=O
InChIInChI=1S/C11H18N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h6-7,9H,3-5H2,1-2H3,(H2,12,16)(H,14,15)/b8-6?,13-7+/t9-/m0/s1
InChIKeyVAKSLIZTFVIISB-HOBKPQSYSA-N
XLogP1.13
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
CID 134855222
(Z)-3-carbamoylhex-2-enoic acid
CID 87098974
(Z)-3-aminopent-2-enoic acid
CID 21472497
(Z)-3-hydroxyhex-2-enoic acid
CID 54724955
3-propylnona-2,4-dienoic acid
CID 150996965
2-(1-aminopropylideneamino)butanamide
CID 131227217
(Z)-3-ethoxyhex-2-enoic acid
CID 88604542
2-methyl-3-propyliminopropanamide
CID 90834535
4-butyl-2-methylhexa-2,4-dienedioic acid
CID 87309665
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
butanamide
CID 141414886
carbamic acid;(E)-hex-2-ene
CID 174912639

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid?
The IUPAC name of 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid (CID 174161274) is 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid.
What is the SMILES notation for 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid?
The canonical SMILES for 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid is CCCC(=CC(=O)O)/C=N/[C@@H](CC)C(N)=O.
What is the InChIKey of 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid?
The InChIKey is VAKSLIZTFVIISB-HOBKPQSYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-3-5-8(6-10(14)15)7-13-9(4-2)11(12)16/h6-7,9H,3-5H2,1-2H3,(H2,12,16)(H,14,15)/b8-6?,13-7+/t9-/m0/s1.
What are the key properties of 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid?
3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-amino-1-oxobutan-2-yl]iminomethyl]hex-2-enoic acid is sourced from PubChem (CID 174161274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).