(Z,2S)-2-acetamidohex-4-enoic acid

C8H13NO3 — CID 88873781

IUPAC(Z,2S)-2-acetamidohex-4-enoic acid
SMILESC/C=C\C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h3-4,7H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-/t7-/m0/s1
InChIKeyBPJGGWBVULVVEV-AVALRIAPSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds4

About (Z,2S)-2-acetamidohex-4-enoic acid

(Z,2S)-2-acetamidohex-4-enoic acid (PubChem CID 88873781) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (Z,2S)-2-acetamidohex-4-enoic acid.

Molecular Properties

Compound Name(Z,2S)-2-acetamidohex-4-enoic acid
PubChem CID88873781
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(Z,2S)-2-acetamidohex-4-enoic acid
SMILESC/C=C\C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h3-4,7H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-/t7-/m0/s1
InChIKeyBPJGGWBVULVVEV-AVALRIAPSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(E)-2-(3-methoxypropanoylamino)hex-4-enoic acid
CID 120693576
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-(3-cyclopropylpropanoylamino)hex-4-enoic acid
CID 120693780
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
CID 120694250
(2R)-2-acetamidopentanedioic acid
CID 161394708
(E)-2-(2-cycloheptyloxypropanoylamino)hex-4-enoic acid
CID 120694238
(E)-2-[(5-acetamido-2-fluorobenzoyl)amino]hex-4-enoic acid
CID 120694236
2-[(4-methylphenyl)carbamoylamino]hex-4-enoic acid
CID 126778666

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-acetamidohex-4-enoic acid?
The IUPAC name of (Z,2S)-2-acetamidohex-4-enoic acid (CID 88873781) is (Z,2S)-2-acetamidohex-4-enoic acid.
What is the SMILES notation for (Z,2S)-2-acetamidohex-4-enoic acid?
The canonical SMILES for (Z,2S)-2-acetamidohex-4-enoic acid is C/C=C\C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (Z,2S)-2-acetamidohex-4-enoic acid?
The InChIKey is BPJGGWBVULVVEV-AVALRIAPSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h3-4,7H,5H2,1-2H3,(H,9,10)(H,11,12)/b4-3-/t7-/m0/s1.
What are the key properties of (Z,2S)-2-acetamidohex-4-enoic acid?
(Z,2S)-2-acetamidohex-4-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-acetamidohex-4-enoic acid is sourced from PubChem (CID 88873781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).