(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid

C16H19NO5 — CID 123915902

IUPAC(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid
SMILESCC(=O)C/C=C\C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO5/c1-12(18)7-5-6-10-14(15(19)20)17-16(21)22-11-13-8-3-2-4-9-13/h2-6,8-9,14H,7,10-11H2,1H3,(H,17,21)(H,19,20)/b6-5-/t14-/m0/s1
InChIKeyUZAFFFGMCRWBDT-GXMNPTEKSA-N
MW305.33 g/mol
LogP2.29
Rot. Bonds8

About (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid

(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid (PubChem CID 123915902) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid.

Molecular Properties

Compound Name(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid
PubChem CID123915902
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid
SMILESCC(=O)C/C=C\C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C16H19NO5/c1-12(18)7-5-6-10-14(15(19)20)17-16(21)22-11-13-8-3-2-4-9-13/h2-6,8-9,14H,7,10-11H2,1H3,(H,17,21)(H,19,20)/b6-5-/t14-/m0/s1
InChIKeyUZAFFFGMCRWBDT-GXMNPTEKSA-N
XLogP2.29
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,5S)-5-(phenylmethoxycarbonylamino)hex-2-enedioic acid
CID 11358319
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate
CID 101092540
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid?
The IUPAC name of (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid (CID 123915902) is (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid.
What is the SMILES notation for (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid?
The canonical SMILES for (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid is CC(=O)C/C=C\C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid?
The InChIKey is UZAFFFGMCRWBDT-GXMNPTEKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-12(18)7-5-6-10-14(15(19)20)17-16(21)22-11-13-8-3-2-4-9-13/h2-6,8-9,14H,7,10-11H2,1H3,(H,17,21)(H,19,20)/b6-5-/t14-/m0/s1.
What are the key properties of (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid?
(Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid has a molecular weight of 305.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-7-oxo-2-(phenylmethoxycarbonylamino)oct-4-enoic acid is sourced from PubChem (CID 123915902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).